1-[(3-acetylphenyl)methyl]-N-[3-(3-fluorophenyl)phenyl]piperidine-4-carboxamide

• ChemBase ID: 552605
• Molecular Formular: C27H27FN2O2
• Molecular Mass: 430.5138832
• Monoisotopic Mass: 430.20565633
• SMILES: C(=O)(Nc1cc(c2cc(F)ccc2)ccc1)C1CCN(Cc2cc(C(=O)C)ccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1cccc(c1)C(=O)C)Nc1cccc(c1)c1cccc(c1)F
• InChI: InChI=1S/C27H27FN2O2/c1-19(31)22-6-2-5-20(15-22)18-30-13-11-21(12-14-30)27(32)29-26-10-4-8-24(17-26)23-7-3-9-25(28)16-23/h2-10,15-17,21H,11-14,18H2,1H3,(H,29,32)
• InChIKey: ULSIXNGKDPRKTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-acetylphenyl)methyl]-N-[3-(3-fluorophenyl)phenyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-[(3-acetylphenyl)methyl]-N-[3-(3-fluorophenyl)phenyl]piperidine-4-carboxamide
• Synonyms: 1-(3-acetylbenzyl)-N-(3'-fluoro-3-biphenylyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.882078
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6078622
• LogD (pH = 7.4): 4.307264
• Log P: 4.76963
• Molar Refractivity: 127.0153 cm^3
• Polarizability: 49.151775 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.53
• LOG S: -5.96
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6