N-[2-(4-chlorophenyl)-2-(pyrrolidin-1-yl)ethyl]-2,6-dimethylpyridine-4-carboxamide

• ChemBase编号: 458070
• 分子式: C20H24ClN3O
• 平均质量: 357.87706
• 单一同位素质量: 357.16079008
• SMILES: C(=O)(c1cc(nc(c1)C)C)NCC(N1CCCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C(N1CCCC1)CNC(=O)c1cc(C)nc(c1)C
• InChI: InChI=1S/C20H24ClN3O/c1-14-11-17(12-15(2)23-14)20(25)22-13-19(24-9-3-4-10-24)16-5-7-18(21)8-6-16/h5-8,11-12,19H,3-4,9-10,13H2,1-2H3,(H,22,25)
• InChIKey: HUKJCPAUQYOBQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-chlorophenyl)-2-(pyrrolidin-1-yl)ethyl]-2,6-dimethylpyridine-4-carboxamide
• IUPAC传统名: N-[2-(4-chlorophenyl)-2-(pyrrolidin-1-yl)ethyl]-2,6-dimethylpyridine-4-carboxamide
• 别名: N-[2-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]-2,6-dimethylisonicotinamide

理论计算性质

JChem

• Acid pKa: 14.40471
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.90611124
• LogD (pH = 7.4): 2.5810816
• Log P: 2.905357
• 摩尔折射率: 101.7069 cm^3
• 极化性: 39.09072 Å^3
• 极化表面积: 45.23 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: 2.76
• LOG S: -4.17
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5