1-[(4-chlorophenyl)methyl]-N-[(3-methylpyridin-4-yl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 425413
• 分子式: C20H22ClN3O2
• 平均质量: 371.86058
• 单一同位素质量: 371.14005464
• SMILES: N1(C(=O)CCC(C(=O)NCc2c(cncc2)C)C1)Cc1ccc(Cl)cc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccc(cc1)Cl)NCc1ccncc1C
• InChI: InChI=1S/C20H22ClN3O2/c1-14-10-22-9-8-16(14)11-23-20(26)17-4-7-19(25)24(13-17)12-15-2-5-18(21)6-3-15/h2-3,5-6,8-10,17H,4,7,11-13H2,1H3,(H,23,26)
• InChIKey: GRAKLGQKVOKUPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chlorophenyl)methyl]-N-[(3-methylpyridin-4-yl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[(4-chlorophenyl)methyl]-N-[(3-methylpyridin-4-yl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-(4-chlorobenzyl)-N-[(3-methyl-4-pyridinyl)methyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.644846
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.957018
• LogD (pH = 7.4): 2.2274
• Log P: 2.2327607
• 摩尔折射率: 101.4747 cm^3
• 极化性: 39.07533 Å^3
• 极化表面积: 62.3 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: 1
• Log P: 2.1
• LOG S: -3.75
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5