1-[2-(cyclohex-1-en-1-yl)acetyl]-N-[4-(3-methylphenyl)phenyl]piperidine-4-carboxamide

• ChemBase ID: 605065
• Molecular Formular: C27H32N2O2
• Molecular Mass: 416.55518
• Monoisotopic Mass: 416.24637827
• SMILES: N1(C(=O)CC2=CCCCC2)CCC(C(=O)Nc2ccc(c3cc(ccc3)C)cc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)CC1=CCCCC1)Nc1ccc(cc1)c1cccc(c1)C
• InChI: InChI=1S/C27H32N2O2/c1-20-6-5-9-24(18-20)22-10-12-25(13-11-22)28-27(31)23-14-16-29(17-15-23)26(30)19-21-7-3-2-4-8-21/h5-7,9-13,18,23H,2-4,8,14-17,19H2,1H3,(H,28,31)
• InChIKey: QRGGVDWWDHAFGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(cyclohex-1-en-1-yl)acetyl]-N-[4-(3-methylphenyl)phenyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-[2-(cyclohex-1-en-1-yl)acetyl]-N-[4-(3-methylphenyl)phenyl]piperidine-4-carboxamide
• Synonyms: 1-(1-cyclohexen-1-ylacetyl)-N-(3'-methyl-4-biphenylyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.993863
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.981647
• LogD (pH = 7.4): 4.981647
• Log P: 4.9816475
• Molar Refractivity: 127.7232 cm^3
• Polarizability: 49.575817 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.57
• LOG S: -7.29
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5