N-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-N'-(4-methylphenyl)propanediamide

• ChemBase编号: 844354
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(N2CCC(NC(=O)CC(=O)Nc3ccc(cc3)C)CC2)c(C#N)cccn1
• Canonical SMILES: N#Cc1cccnc1N1CCC(CC1)NC(=O)CC(=O)Nc1ccc(cc1)C
• InChI: InChI=1S/C21H23N5O2/c1-15-4-6-17(7-5-15)24-19(27)13-20(28)25-18-8-11-26(12-9-18)21-16(14-22)3-2-10-23-21/h2-7,10,18H,8-9,11-13H2,1H3,(H,24,27)(H,25,28)
• InChIKey: ODVBMHVAXZEOMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-N'-(4-methylphenyl)propanediamide
• IUPAC传统名: N-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-N'-(4-methylphenyl)propanediamide
• 别名: N-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-N'-(4-methylphenyl)malonamide

理论计算性质

JChem

• Acid pKa: 13.179087
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.183219
• LogD (pH = 7.4): 2.1841347
• Log P: 2.1841471
• 摩尔折射率: 108.853 cm^3
• 极化性: 40.177963 Å^3
• 极化表面积: 98.12 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: 4
• 质子供体: 2
• Log P: 1.57
• LOG S: -3.56
• 极化表面积: 98.12 Å^2
• 可自由旋转的化学键: 5