N-(4-cyano-2-ethylphenyl)-4-(2,6-dimethylpyridin-4-yl)piperazine-1-carboxamide

• ChemBase编号: 619731
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: C(=O)(N1CCN(c2cc(nc(c2)C)C)CC1)Nc1c(cc(C#N)cc1)CC
• Canonical SMILES: CCc1cc(C#N)ccc1NC(=O)N1CCN(CC1)c1cc(C)nc(c1)C
• InChI: InChI=1S/C21H25N5O/c1-4-18-13-17(14-22)5-6-20(18)24-21(27)26-9-7-25(8-10-26)19-11-15(2)23-16(3)12-19/h5-6,11-13H,4,7-10H2,1-3H3,(H,24,27)
• InChIKey: NGGLXTGAQJOESQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-cyano-2-ethylphenyl)-4-(2,6-dimethylpyridin-4-yl)piperazine-1-carboxamide
• IUPAC传统名: N-(4-cyano-2-ethylphenyl)-4-(2,6-dimethylpyridin-4-yl)piperazine-1-carboxamide
• 别名: N-(4-cyano-2-ethylphenyl)-4-(2,6-dimethylpyridin-4-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.215655
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0107533
• LogD (pH = 7.4): 1.3100864
• Log P: 2.9221568
• 摩尔折射率: 108.3296 cm^3
• 极化性: 39.934795 Å^3
• 极化表面积: 72.26 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: 3
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.64
• 极化表面积: 72.26 Å^2
• 可自由旋转的化学键: 3