1-[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]-2-(pyridin-3-yl)ethan-1-one

• ChemBase编号: 497271
• 分子式: C20H21ClN2O2
• 平均质量: 356.84594
• 单一同位素质量: 356.1291556
• SMILES: N1(C(=O)Cc2cnccc2)CC(C(=O)c2c(cc(cc2)Cl)C)CCC1
• Canonical SMILES: Clc1ccc(c(c1)C)C(=O)C1CCCN(C1)C(=O)Cc1cccnc1
• InChI: InChI=1S/C20H21ClN2O2/c1-14-10-17(21)6-7-18(14)20(25)16-5-3-9-23(13-16)19(24)11-15-4-2-8-22-12-15/h2,4,6-8,10,12,16H,3,5,9,11,13H2,1H3
• InChIKey: PEVIYOPKUUBQEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]-2-(pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]-2-(pyridin-3-yl)ethanone
• 别名: (4-chloro-2-methylphenyl)[1-(3-pyridinylacetyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 16.456654
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0534203
• LogD (pH = 7.4): 3.1333075
• Log P: 3.1344545
• 摩尔折射率: 98.7153 cm^3
• 极化性: 37.92062 Å^3
• 极化表面积: 50.27 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: 4.35
• LOG S: -3.94
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 4