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

• ChemBase编号: 855139
• 分子式: C18H19ClN2O
• 平均质量: 314.80926
• 单一同位素质量: 314.11859092
• SMILES: C1(C(=O)c2ccc(cc2)Cl)CN(Cc2ncccc2)CCC1
• Canonical SMILES: Clc1ccc(cc1)C(=O)C1CCCN(C1)Cc1ccccn1
• InChI: InChI=1S/C18H19ClN2O/c19-16-8-6-14(7-9-16)18(22)15-4-3-11-21(12-15)13-17-5-1-2-10-20-17/h1-2,5-10,15H,3-4,11-13H2
• InChIKey: KQVYYZMSXUMVLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.450752
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8875129
• LogD (pH = 7.4): 3.229065
• Log P: 3.3657439
• 摩尔折射率: 88.7714 cm^3
• 极化性: 34.626724 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.42
• LOG S: -3.09
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4