1-[3-(4-phenylbenzoyl)piperidin-1-yl]-3-(pyridin-4-yl)propan-1-one

• ChemBase ID: 497070
• Molecular Formular: C26H26N2O2
• Molecular Mass: 398.49684
• Monoisotopic Mass: 398.19942808
• SMILES: N1(C(=O)CCc2ccncc2)CC(C(=O)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)CCc1ccncc1)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C26H26N2O2/c29-25(13-8-20-14-16-27-17-15-20)28-18-4-7-24(19-28)26(30)23-11-9-22(10-12-23)21-5-2-1-3-6-21/h1-3,5-6,9-12,14-17,24H,4,7-8,13,18-19H2
• InChIKey: BNXUKBXEDPELLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(4-phenylbenzoyl)piperidin-1-yl]-3-(pyridin-4-yl)propan-1-one
• IUPAC Traditional name: 1-[3-(4-phenylbenzoyl)piperidin-1-yl]-3-(pyridin-4-yl)propan-1-one
• Synonyms: 4-biphenylyl{1-[3-(4-pyridinyl)propanoyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.387407
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9922166
• LogD (pH = 7.4): 4.1070414
• Log P: 4.1087823
• Molar Refractivity: 118.6065 cm^3
• Polarizability: 47.12977 Å^3
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.81
• LOG S: -5.12
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 6