2-{[3-(4-phenylbenzoyl)piperidin-1-yl]methyl}pyridine

• ChemBase编号: 597977
• 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(Cc2ncccc2)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)c1ccccc1)C1CCCN(C1)Cc1ccccn1
• InChI: InChI=1S/C24H24N2O/c27-24(21-13-11-20(12-14-21)19-7-2-1-3-8-19)22-9-6-16-26(17-22)18-23-10-4-5-15-25-23/h1-5,7-8,10-15,22H,6,9,16-18H2
• InChIKey: DNTGSFAWVLLJCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(4-phenylbenzoyl)piperidin-1-yl]methyl}pyridine
• IUPAC传统名: 2-{[3-(4-phenylbenzoyl)piperidin-1-yl]methyl}pyridine
• 别名: 4-biphenylyl[1-(2-pyridinylmethyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 16.486712
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.873966
• LogD (pH = 7.4): 4.2554717
• Log P: 4.4089246
• 摩尔折射率: 109.1028 cm^3
• 极化性: 43.82831 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: -4.33
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 5