N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-5,6-dimethylpyridine-3-carboxamide

• ChemBase编号: 645343
• 分子式: C20H24FN3O
• 平均质量: 341.4224632
• 单一同位素质量: 341.19034062
• SMILES: c1(C(=O)NCC(N2CCCC2)c2ccc(cc2)F)cc(c(nc1)C)C
• Canonical SMILES: Fc1ccc(cc1)C(N1CCCC1)CNC(=O)c1cnc(c(c1)C)C
• InChI: InChI=1S/C20H24FN3O/c1-14-11-17(12-22-15(14)2)20(25)23-13-19(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,23,25)
• InChIKey: YFABMTBUOLDYIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-5,6-dimethylpyridine-3-carboxamide
• IUPAC传统名: N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-5,6-dimethylpyridine-3-carboxamide
• 别名: N-[2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]-5,6-dimethylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.209781
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6617077
• LogD (pH = 7.4): 2.3944345
• Log P: 2.8260653
• 摩尔折射率: 97.5682 cm^3
• 极化性: 36.88268 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: 2.62
• LOG S: -3.93
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5