4-[3-(4-phenylbenzoyl)piperidine-1-carbonyl]pyridine

• ChemBase ID: 378276
• Molecular Formular: C24H22N2O2
• Molecular Mass: 370.44368
• Monoisotopic Mass: 370.16812795
• SMILES: N1(C(=O)c2ccncc2)CC(C(=O)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1ccncc1)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C24H22N2O2/c27-23(20-10-8-19(9-11-20)18-5-2-1-3-6-18)22-7-4-16-26(17-22)24(28)21-12-14-25-15-13-21/h1-3,5-6,8-15,22H,4,7,16-17H2
• InChIKey: GHLWTLFBRGZQOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(4-phenylbenzoyl)piperidine-1-carbonyl]pyridine
• IUPAC Traditional name: 4-[3-(4-phenylbenzoyl)piperidine-1-carbonyl]pyridine
• Synonyms: 4-biphenylyl(1-isonicotinoyl-3-piperidinyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.382952
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6811845
• LogD (pH = 7.4): 3.6840122
• Log P: 3.6840484
• Molar Refractivity: 109.9541 cm^3
• Polarizability: 43.214287 Å^3
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.74
• LOG S: -4.83
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 4