2-(4-cyclopentylphenyl)-N,N-dimethylpyridine-3-carboxamide

• ChemBase编号: 468797
• 分子式: C19H22N2O
• 平均质量: 294.39078
• 单一同位素质量: 294.17321333
• SMILES: c1(C(=O)N(C)C)c(nccc1)c1ccc(cc1)C1CCCC1
• Canonical SMILES: CN(C(=O)c1cccnc1c1ccc(cc1)C1CCCC1)C
• InChI: InChI=1S/C19H22N2O/c1-21(2)19(22)17-8-5-13-20-18(17)16-11-9-15(10-12-16)14-6-3-4-7-14/h5,8-14H,3-4,6-7H2,1-2H3
• InChIKey: NCPZNSAZGGBCBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-cyclopentylphenyl)-N,N-dimethylpyridine-3-carboxamide
• IUPAC传统名: 2-(4-cyclopentylphenyl)-N,N-dimethylpyridine-3-carboxamide
• 别名: 2-(4-cyclopentylphenyl)-N,N-dimethylnicotinamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.7537165
• LogD (pH = 7.4): 3.7570198
• Log P: 3.7570622
• 摩尔折射率: 89.1277 cm^3
• 极化性: 35.347565 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.83
• LOG S: -3.76
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3