N-{1-[(4-chlorophenyl)methyl]cyclopropyl}-2,6-dimethylpyridine-4-carboxamide

• ChemBase编号: 765217
• 分子式: C18H19ClN2O
• 平均质量: 314.80926
• 单一同位素质量: 314.11859092
• SMILES: C1(NC(=O)c2cc(nc(c2)C)C)(CC1)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CC1(CC1)NC(=O)c1cc(C)nc(c1)C
• InChI: InChI=1S/C18H19ClN2O/c1-12-9-15(10-13(2)20-12)17(22)21-18(7-8-18)11-14-3-5-16(19)6-4-14/h3-6,9-10H,7-8,11H2,1-2H3,(H,21,22)
• InChIKey: MNBHZXRGGWUUPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(4-chlorophenyl)methyl]cyclopropyl}-2,6-dimethylpyridine-4-carboxamide
• IUPAC传统名: N-{1-[(4-chlorophenyl)methyl]cyclopropyl}-2,6-dimethylpyridine-4-carboxamide
• 别名: N-[1-(4-chlorobenzyl)cyclopropyl]-2,6-dimethylisonicotinamide

理论计算性质

JChem

• Acid pKa: 14.62718
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0211368
• LogD (pH = 7.4): 3.0980654
• Log P: 3.0991423
• 摩尔折射率: 88.3324 cm^3
• 极化性: 33.883892 Å^3
• 极化表面积: 41.99 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: 2
• 质子供体: 1
• Log P: 3.56
• LOG S: -4.54
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 4