4-{[3-(4-phenylbenzoyl)piperidin-1-yl]methyl}pyridine

• ChemBase编号: 718861
• 分子式: C24H24N2O
• 平均质量: 356.46016
• 单一同位素质量: 356.1888634
• SMILES: C1(C(=O)c2ccc(cc2)c2ccccc2)CN(Cc2ccncc2)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)c1ccccc1)C1CCCN(C1)Cc1ccncc1
• InChI: InChI=1S/C24H24N2O/c27-24(22-10-8-21(9-11-22)20-5-2-1-3-6-20)23-7-4-16-26(18-23)17-19-12-14-25-15-13-19/h1-3,5-6,8-15,23H,4,7,16-18H2
• InChIKey: UOERYGBEQSEUMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(4-phenylbenzoyl)piperidin-1-yl]methyl}pyridine
• IUPAC传统名: 4-{[3-(4-phenylbenzoyl)piperidin-1-yl]methyl}pyridine
• 别名: 4-biphenylyl[1-(4-pyridinylmethyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 16.487513
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9715402
• LogD (pH = 7.4): 3.7203813
• Log P: 4.3274527
• 摩尔折射率: 109.625 cm^3
• 极化性: 43.82715 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.52
• LOG S: -4.0
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 5