N-(4-methyl-4-phenylpentan-2-yl)-3-(pyridin-4-yl)propanamide

• ChemBase编号: 511397
• 分子式: C20H26N2O
• 平均质量: 310.43324
• 单一同位素质量: 310.20451346
• SMILES: C(CC(NC(=O)CCc1ccncc1)C)(c1ccccc1)(C)C
• Canonical SMILES: O=C(NC(CC(c1ccccc1)(C)C)C)CCc1ccncc1
• InChI: InChI=1S/C20H26N2O/c1-16(15-20(2,3)18-7-5-4-6-8-18)22-19(23)10-9-17-11-13-21-14-12-17/h4-8,11-14,16H,9-10,15H2,1-3H3,(H,22,23)
• InChIKey: PTKBIPVMBLEPFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methyl-4-phenylpentan-2-yl)-3-(pyridin-4-yl)propanamide
• IUPAC传统名: N-(4-methyl-4-phenylpentan-2-yl)-3-(pyridin-4-yl)propanamide
• 别名: N-(1,3-dimethyl-3-phenylbutyl)-3-pyridin-4-ylpropanamide

理论计算性质

JChem

• Acid pKa: 15.790936
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5994022
• LogD (pH = 7.4): 3.714227
• Log P: 3.7159681
• 摩尔折射率: 93.9397 cm^3
• 极化性: 36.832806 Å^3
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.25
• LOG S: -2.94
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 7