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

• ChemBase编号: 359036
• 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(Cc2cnccc2)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)c1ccccc1)C1CCCN(C1)Cc1cccnc1
• InChI: InChI=1S/C24H24N2O/c27-24(22-12-10-21(11-13-22)20-7-2-1-3-8-20)23-9-5-15-26(18-23)17-19-6-4-14-25-16-19/h1-4,6-8,10-14,16,23H,5,9,15,17-18H2
• InChIKey: FHLGMVCRCMXFMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.487501
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0616627
• LogD (pH = 7.4): 3.7899296
• Log P: 4.3274527
• 摩尔折射率: 109.625 cm^3
• 极化性: 43.82742 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: -3.99
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 5