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

• ChemBase编号: 861754
• 分子式: C18H19ClN2O
• 平均质量: 314.80926
• 单一同位素质量: 314.11859092
• SMILES: C(=O)(C1CN(Cc2ncccc2)CCC1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)C(=O)C1CCCN(C1)Cc1ccccn1
• InChI: InChI=1S/C18H19ClN2O/c19-16-7-3-5-14(11-16)18(22)15-6-4-10-21(12-15)13-17-8-1-2-9-20-17/h1-3,5,7-9,11,15H,4,6,10,12-13H2
• InChIKey: COIROUODGAJQNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.343857
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9094889
• LogD (pH = 7.4): 3.2351441
• Log P: 3.3657439
• 摩尔折射率: 88.7714 cm^3
• 极化性: 34.624226 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: -3.1
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4