1-benzyl-4-(3-hydroxyphenyl)piperidin-3-ol;1-benzyl-4-(3-methoxyphenyl)piperidin-3-ol

C37H44N2O4 — CID 161060195

IUPAC1-benzyl-4-(3-hydroxyphenyl)piperidin-3-ol;1-benzyl-4-(3-methoxyphenyl)piperidin-3-ol
SMILESCOc1cccc(C2CCN(Cc3ccccc3)CC2O)c1.Oc1cccc(C2CCN(Cc3ccccc3)CC2O)c1
InChIInChI=1S/C19H23NO2.C18H21NO2/c1-22-17-9-5-8-16(12-17)18-10-11-20(14-19(18)21)13-15-6-3-2-4-7-15;20-16-8-4-7-15(11-16)17-9-10-19(13-18(17)21)12-14-5-2-1-3-6-14/h2-9,12,18-19,21H,10-11,13-14H2,1H3;1-8,11,17-18,20-21H,9-10,12-13H2
InChIKeyUDHHAPSGTCWQRG-UHFFFAOYSA-N
MW580.77 g/mol
LogP5.79
Rot. Bonds7

About 1-benzyl-4-(3-hydroxyphenyl)piperidin-3-ol;1-benzyl-4-(3-methoxyphenyl)piperidin-3-ol

1-benzyl-4-(3-hydroxyphenyl)piperidin-3-ol;1-benzyl-4-(3-methoxyphenyl)piperidin-3-ol (PubChem CID 161060195) has the molecular formula C37H44N2O4 and a molecular weight of 580.77 g/mol. Its IUPAC name is 1-benzyl-4-(3-hydroxyphenyl)piperidin-3-ol;1-benzyl-4-(3-methoxyphenyl)piperidin-3-ol.

Molecular Properties

Compound Name1-benzyl-4-(3-hydroxyphenyl)piperidin-3-ol;1-benzyl-4-(3-methoxyphenyl)piperidin-3-ol
PubChem CID161060195
Molecular FormulaC37H44N2O4
Molecular Weight580.77 g/mol
Exact Mass580.33
IUPAC Name1-benzyl-4-(3-hydroxyphenyl)piperidin-3-ol;1-benzyl-4-(3-methoxyphenyl)piperidin-3-ol
SMILESCOc1cccc(C2CCN(Cc3ccccc3)CC2O)c1.Oc1cccc(C2CCN(Cc3ccccc3)CC2O)c1
InChIInChI=1S/C19H23NO2.C18H21NO2/c1-22-17-9-5-8-16(12-17)18-10-11-20(14-19(18)21)13-15-6-3-2-4-7-15;20-16-8-4-7-15(11-16)17-9-10-19(13-18(17)21)12-14-5-2-1-3-6-14/h2-9,12,18-19,21H,10-11,13-14H2,1H3;1-8,11,17-18,20-21H,9-10,12-13H2
InChIKeyUDHHAPSGTCWQRG-UHFFFAOYSA-N
XLogP5.79
TPSA76.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.77
LogP ≤ 55.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,4R)-1-benzyl-4-(3-phenylmethoxyphenyl)piperidin-3-ol
CID 131850383
(3R,4R)-1-benzyl-4-(4-methoxyphenyl)piperidin-3-ol
CID 118207526
(3R,4R)-1-benzyl-4-phenylpiperidin-3-ol
CID 54282589
(3R,4R)-4-(3-methoxyphenyl)-1-[(3-methylthiophen-2-yl)methyl]piperidin-3-ol
CID 133115423
3-[1-benzyl-3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenol
CID 22126774
(3S,4S)-1-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-4-(3-methoxyphenyl)piperidin-3-ol
CID 50964084
(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-ol
CID 63365148
(3R,4R)-1-(1H-indol-4-ylmethyl)-4-(3-methoxyphenyl)piperidin-3-ol
CID 164629277
(3R,4R)-1-[(1-ethylbenzimidazol-2-yl)methyl]-4-(3-methoxyphenyl)piperidin-3-ol
CID 133114880
(3S,4R)-1-benzyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 57356373
(3S,4S)-1-(2,1,3-benzothiadiazol-4-ylmethyl)-4-(3-methoxyphenyl)piperidin-3-ol
CID 50959036
(3S,4R)-1-[[3-(difluoromethoxy)phenyl]methyl]-4-phenylpiperidin-3-ol
CID 162633867

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(3-hydroxyphenyl)piperidin-3-ol;1-benzyl-4-(3-methoxyphenyl)piperidin-3-ol?
The IUPAC name of 1-benzyl-4-(3-hydroxyphenyl)piperidin-3-ol;1-benzyl-4-(3-methoxyphenyl)piperidin-3-ol (CID 161060195) is 1-benzyl-4-(3-hydroxyphenyl)piperidin-3-ol;1-benzyl-4-(3-methoxyphenyl)piperidin-3-ol.
What is the SMILES notation for 1-benzyl-4-(3-hydroxyphenyl)piperidin-3-ol;1-benzyl-4-(3-methoxyphenyl)piperidin-3-ol?
The canonical SMILES for 1-benzyl-4-(3-hydroxyphenyl)piperidin-3-ol;1-benzyl-4-(3-methoxyphenyl)piperidin-3-ol is COc1cccc(C2CCN(Cc3ccccc3)CC2O)c1.Oc1cccc(C2CCN(Cc3ccccc3)CC2O)c1.
What is the InChIKey of 1-benzyl-4-(3-hydroxyphenyl)piperidin-3-ol;1-benzyl-4-(3-methoxyphenyl)piperidin-3-ol?
The InChIKey is UDHHAPSGTCWQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO2.C18H21NO2/c1-22-17-9-5-8-16(12-17)18-10-11-20(14-19(18)21)13-15-6-3-2-4-7-15;20-16-8-4-7-15(11-16)17-9-10-19(13-18(17)21)12-14-5-2-1-3-6-14/h2-9,12,18-19,21H,10-11,13-14H2,1H3;1-8,11,17-18,20-21H,9-10,12-13H2.
What are the key properties of 1-benzyl-4-(3-hydroxyphenyl)piperidin-3-ol;1-benzyl-4-(3-methoxyphenyl)piperidin-3-ol?
1-benzyl-4-(3-hydroxyphenyl)piperidin-3-ol;1-benzyl-4-(3-methoxyphenyl)piperidin-3-ol has a molecular weight of 580.77 g/mol, XLogP of 5.79, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(3-hydroxyphenyl)piperidin-3-ol;1-benzyl-4-(3-methoxyphenyl)piperidin-3-ol is sourced from PubChem (CID 161060195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).