N-{[1-(cyclohex-1-ene-1-carbonyl)piperidin-3-yl]methyl}-4-phenylbenzamide

• ChemBase ID: 406846
• Molecular Formular: C26H30N2O2
• Molecular Mass: 402.5286
• Monoisotopic Mass: 402.23072821
• SMILES: N1(C(=O)C2=CCCCC2)CC(CNC(=O)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: O=C(C1=CCCCC1)N1CCCC(C1)CNC(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C26H30N2O2/c29-25(23-15-13-22(14-16-23)21-9-3-1-4-10-21)27-18-20-8-7-17-28(19-20)26(30)24-11-5-2-6-12-24/h1,3-4,9-11,13-16,20H,2,5-8,12,17-19H2,(H,27,29)
• InChIKey: VOFNADSOCRLGPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(cyclohex-1-ene-1-carbonyl)piperidin-3-yl]methyl}-4-phenylbenzamide
• IUPAC Traditional name: N-{[1-(cyclohex-1-ene-1-carbonyl)piperidin-3-yl]methyl}-4-phenylbenzamide
• Synonyms: N-{[1-(1-cyclohexen-1-ylcarbonyl)-3-piperidinyl]methyl}-4-biphenylcarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.915753
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.414532
• LogD (pH = 7.4): 4.4145355
• Log P: 4.4145355
• Molar Refractivity: 121.6889 cm^3
• Polarizability: 47.598377 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: 4.87
• LOG S: -7.14
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5