N-(3-cyano-4-ethoxyphenyl)-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine-1-carboxamide

• ChemBase编号: 613965
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: C(=O)(N1CCN(Cc2n(ccn2)C)CC1)Nc1cc(C#N)c(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1C#N)NC(=O)N1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C19H24N6O2/c1-3-27-17-5-4-16(12-15(17)13-20)22-19(26)25-10-8-24(9-11-25)14-18-21-6-7-23(18)2/h4-7,12H,3,8-11,14H2,1-2H3,(H,22,26)
• InChIKey: QUXPSBYLYQDEJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-cyano-4-ethoxyphenyl)-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine-1-carboxamide
• IUPAC传统名: N-(3-cyano-4-ethoxyphenyl)-4-[(1-methylimidazol-2-yl)methyl]piperazine-1-carboxamide
• 别名: N-(3-cyano-4-ethoxyphenyl)-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.633139
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.52293175
• LogD (pH = 7.4): 1.1087769
• Log P: 1.1299609
• 摩尔折射率: 104.1657 cm^3
• 极化性: 38.881004 Å^3
• 极化表面积: 86.42 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: 5
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.61
• 极化表面积: 86.42 Å^2
• 可自由旋转的化学键: 5