2-chloro-N-{[1-(2-methylpyridine-3-carbonyl)piperidin-3-yl]methyl}benzamide

• ChemBase编号: 412156
• 分子式: C20H22ClN3O2
• 平均质量: 371.86058
• 单一同位素质量: 371.14005464
• SMILES: C(=O)(N1CC(CNC(=O)c2c(Cl)cccc2)CCC1)c1c(nccc1)C
• Canonical SMILES: O=C(c1ccccc1Cl)NCC1CCCN(C1)C(=O)c1cccnc1C
• InChI: InChI=1S/C20H22ClN3O2/c1-14-16(8-4-10-22-14)20(26)24-11-5-6-15(13-24)12-23-19(25)17-7-2-3-9-18(17)21/h2-4,7-10,15H,5-6,11-13H2,1H3,(H,23,25)
• InChIKey: GYXYKRXMUGBEHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-{[1-(2-methylpyridine-3-carbonyl)piperidin-3-yl]methyl}benzamide
• IUPAC传统名: 2-chloro-N-{[1-(2-methylpyridine-3-carbonyl)piperidin-3-yl]methyl}benzamide
• 别名: 2-chloro-N-({1-[(2-methyl-3-pyridinyl)carbonyl]-3-piperidinyl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.60756
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1307464
• LogD (pH = 7.4): 2.1747437
• Log P: 2.175337
• 摩尔折射率: 102.3845 cm^3
• 极化性: 38.675873 Å^3
• 极化表面积: 62.3 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: 1
• Log P: 1.44
• LOG S: -5.32
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4