(4-benzylpiperidin-1-yl)-[4-(4-chlorophenyl)oxan-4-yl]methanone

C24H28ClNO2 — CID 134791419

IUPAC(4-benzylpiperidin-1-yl)-[4-(4-chlorophenyl)oxan-4-yl]methanone
SMILESO=C(N1CCC(Cc2ccccc2)CC1)C1(c2ccc(Cl)cc2)CCOCC1
InChIInChI=1S/C24H28ClNO2/c25-22-8-6-21(7-9-22)24(12-16-28-17-13-24)23(27)26-14-10-20(11-15-26)18-19-4-2-1-3-5-19/h1-9,20H,10-18H2
InChIKeyUPKQKGKUOLSYQL-UHFFFAOYSA-N
MW397.95 g/mol
LogP4.87
Rot. Bonds4

About (4-benzylpiperidin-1-yl)-[4-(4-chlorophenyl)oxan-4-yl]methanone

(4-benzylpiperidin-1-yl)-[4-(4-chlorophenyl)oxan-4-yl]methanone (PubChem CID 134791419) has the molecular formula C24H28ClNO2 and a molecular weight of 397.95 g/mol. Its IUPAC name is (4-benzylpiperidin-1-yl)-[4-(4-chlorophenyl)oxan-4-yl]methanone.

Molecular Properties

Compound Name(4-benzylpiperidin-1-yl)-[4-(4-chlorophenyl)oxan-4-yl]methanone
PubChem CID134791419
Molecular FormulaC24H28ClNO2
Molecular Weight397.95 g/mol
Exact Mass397.18
IUPAC Name(4-benzylpiperidin-1-yl)-[4-(4-chlorophenyl)oxan-4-yl]methanone
SMILESO=C(N1CCC(Cc2ccccc2)CC1)C1(c2ccc(Cl)cc2)CCOCC1
InChIInChI=1S/C24H28ClNO2/c25-22-8-6-21(7-9-22)24(12-16-28-17-13-24)23(27)26-14-10-20(11-15-26)18-19-4-2-1-3-5-19/h1-9,20H,10-18H2
InChIKeyUPKQKGKUOLSYQL-UHFFFAOYSA-N
XLogP4.87
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.95
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4-Phenyl-tetrahydro-pyran-4-yl)-piperidin-1-yl-methanone
CID 649168
[1-(4-Chlorophenyl)cyclopropyl]-(4-phenylpiperidin-1-yl)methanone
CID 11588129
[1-(4-Chlorophenyl)cyclopropyl]-(3-phenylpiperidin-1-yl)methanone
CID 11695794
[1-(4-Chloro-phenyl)-cyclopentyl]-morpholin-4-yl-methanone
CID 2201258
(4-Chlorophenyl)methyl 1-acetyl-4-phenylpiperidine-4-carboxylate
CID 4788644
[(3R,4S)-4-(4-Chloro-phenyl)-1-methyl-piperidin-3-yl]-acetic acid 3-phenyl-propyl ester
CID 10340085
3-(4-Phenylpiperidin-1-yl)propyl 1-(4-chlorophenyl)cyclopentane-1-carboxylate;hydrochloride
CID 45260516
4-(4-chlorophenyl)-N-(2-pyrrolidin-1-ylethyl)oxane-4-carboxamide
CID 53506590
[4-(4-Chlorobenzyl)-1-(cyclohex-3-en-1-ylcarbonyl)piperidin-4-yl]methanol
CID 16190235
[4-(2-Chlorobenzyl)-1-(cyclohexylcarbonyl)piperidin-4-yl]methanol
CID 16192420
4-(4-chlorophenyl)-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]oxane-4-carboxamide
CID 134787709
[4-(4-Chlorophenyl)oxan-4-yl]-(4-fluoropiperidin-1-yl)methanone
CID 134788722

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperidin-1-yl)-[4-(4-chlorophenyl)oxan-4-yl]methanone?
The IUPAC name of (4-benzylpiperidin-1-yl)-[4-(4-chlorophenyl)oxan-4-yl]methanone (CID 134791419) is (4-benzylpiperidin-1-yl)-[4-(4-chlorophenyl)oxan-4-yl]methanone.
What is the SMILES notation for (4-benzylpiperidin-1-yl)-[4-(4-chlorophenyl)oxan-4-yl]methanone?
The canonical SMILES for (4-benzylpiperidin-1-yl)-[4-(4-chlorophenyl)oxan-4-yl]methanone is O=C(N1CCC(Cc2ccccc2)CC1)C1(c2ccc(Cl)cc2)CCOCC1.
What is the InChIKey of (4-benzylpiperidin-1-yl)-[4-(4-chlorophenyl)oxan-4-yl]methanone?
The InChIKey is UPKQKGKUOLSYQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClNO2/c25-22-8-6-21(7-9-22)24(12-16-28-17-13-24)23(27)26-14-10-20(11-15-26)18-19-4-2-1-3-5-19/h1-9,20H,10-18H2.
What are the key properties of (4-benzylpiperidin-1-yl)-[4-(4-chlorophenyl)oxan-4-yl]methanone?
(4-benzylpiperidin-1-yl)-[4-(4-chlorophenyl)oxan-4-yl]methanone has a molecular weight of 397.95 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperidin-1-yl)-[4-(4-chlorophenyl)oxan-4-yl]methanone is sourced from PubChem (CID 134791419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).