1-(3,3-diphenylprop-2-enyl)-4-phenylpiperidin-4-ol;oxalate;propanoate

C31H32NO7-3 — CID 21127290

IUPAC1-(3,3-diphenylprop-2-enyl)-4-phenylpiperidin-4-ol;oxalate;propanoate
SMILESCCC(=O)[O-].O=C([O-])C(=O)[O-].OC1(c2ccccc2)CCN(CC=C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C26H27NO.C3H6O2.C2H2O4/c28-26(24-14-8-3-9-15-24)17-20-27(21-18-26)19-16-25(22-10-4-1-5-11-22)23-12-6-2-7-13-23;1-2-3(4)5;3-1(4)2(5)6/h1-16,28H,17-21H2;2H2,1H3,(H,4,5);(H,3,4)(H,5,6)/p-3
InChIKeyFAWWCOCKKLJKLW-UHFFFAOYSA-K
MW530.60 g/mol
LogP0.73
Rot. Bonds6

About 1-(3,3-diphenylprop-2-enyl)-4-phenylpiperidin-4-ol;oxalate;propanoate

1-(3,3-diphenylprop-2-enyl)-4-phenylpiperidin-4-ol;oxalate;propanoate (PubChem CID 21127290) has the molecular formula C31H32NO7-3 and a molecular weight of 530.60 g/mol. Its IUPAC name is 1-(3,3-diphenylprop-2-enyl)-4-phenylpiperidin-4-ol;oxalate;propanoate.

Molecular Properties

Compound Name1-(3,3-diphenylprop-2-enyl)-4-phenylpiperidin-4-ol;oxalate;propanoate
PubChem CID21127290
Molecular FormulaC31H32NO7-3
Molecular Weight530.60 g/mol
Exact Mass530.22
IUPAC Name1-(3,3-diphenylprop-2-enyl)-4-phenylpiperidin-4-ol;oxalate;propanoate
SMILESCCC(=O)[O-].O=C([O-])C(=O)[O-].OC1(c2ccccc2)CCN(CC=C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C26H27NO.C3H6O2.C2H2O4/c28-26(24-14-8-3-9-15-24)17-20-27(21-18-26)19-16-25(22-10-4-1-5-11-22)23-12-6-2-7-13-23;1-2-3(4)5;3-1(4)2(5)6/h1-16,28H,17-21H2;2H2,1H3,(H,4,5);(H,3,4)(H,5,6)/p-3
InChIKeyFAWWCOCKKLJKLW-UHFFFAOYSA-K
XLogP0.73
TPSA143.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.60
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-(3,3-diphenylprop-2-enyl)-4-phenylpiperidin-4-ol
CID 21127291
bis(N-[1-(4-hydroxy-4-phenylpiperidin-1-yl)propan-2-yl]-N-phenylpropanamide);oxalic acid
CID 3048542
8-(3,3-diphenylprop-2-enyl)-4-hydroxy-3,4-dimethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 19887476
8-(3,3-diphenylprop-2-enyl)-4-hydroxy-4-methyl-3-propan-2-yl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 19814265
1-(cyclopropylmethyl)-4-phenylpiperidin-4-ol
CID 3064338
1-(3,3-diphenylprop-2-enyl)-4-methylpiperidine
CID 70921626
8-(3,3-diphenylprop-2-enyl)-4-hydroxy-4-methyl-3-propyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;hydrochloride
CID 19887487
2-[4-hydroxy-4-(4-phenylphenyl)piperidin-1-yl]-1-phenylethanone
CID 23383913
1-(2-aminoethyl)-4-phenylpiperidin-4-ol
CID 15289503
N-(4-benzoylphenyl)-2-(4-hydroxy-4-phenylpiperidin-1-yl)acetamide
CID 22448043
methyl 4-(4-hydroxy-4-phenylpiperidin-1-yl)butanoate
CID 122138914
1-butyl-3-phenylpyrrolidin-3-ol
CID 154183596

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-diphenylprop-2-enyl)-4-phenylpiperidin-4-ol;oxalate;propanoate?
The IUPAC name of 1-(3,3-diphenylprop-2-enyl)-4-phenylpiperidin-4-ol;oxalate;propanoate (CID 21127290) is 1-(3,3-diphenylprop-2-enyl)-4-phenylpiperidin-4-ol;oxalate;propanoate.
What is the SMILES notation for 1-(3,3-diphenylprop-2-enyl)-4-phenylpiperidin-4-ol;oxalate;propanoate?
The canonical SMILES for 1-(3,3-diphenylprop-2-enyl)-4-phenylpiperidin-4-ol;oxalate;propanoate is CCC(=O)[O-].O=C([O-])C(=O)[O-].OC1(c2ccccc2)CCN(CC=C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1-(3,3-diphenylprop-2-enyl)-4-phenylpiperidin-4-ol;oxalate;propanoate?
The InChIKey is FAWWCOCKKLJKLW-UHFFFAOYSA-K. The full InChI is InChI=1S/C26H27NO.C3H6O2.C2H2O4/c28-26(24-14-8-3-9-15-24)17-20-27(21-18-26)19-16-25(22-10-4-1-5-11-22)23-12-6-2-7-13-23;1-2-3(4)5;3-1(4)2(5)6/h1-16,28H,17-21H2;2H2,1H3,(H,4,5);(H,3,4)(H,5,6)/p-3.
What are the key properties of 1-(3,3-diphenylprop-2-enyl)-4-phenylpiperidin-4-ol;oxalate;propanoate?
1-(3,3-diphenylprop-2-enyl)-4-phenylpiperidin-4-ol;oxalate;propanoate has a molecular weight of 530.60 g/mol, XLogP of 0.73, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-diphenylprop-2-enyl)-4-phenylpiperidin-4-ol;oxalate;propanoate is sourced from PubChem (CID 21127290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).