N-(3-cyanophenyl)-3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidine-1-carboxamide

• ChemBase编号: 483639
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c1(C2CN(C(=O)Nc3cc(C#N)ccc3)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: N#Cc1cccc(c1)NC(=O)N1CCCC(C1)c1nccn1CCN(C)C
• InChI: InChI=1S/C20H26N6O/c1-24(2)11-12-25-10-8-22-19(25)17-6-4-9-26(15-17)20(27)23-18-7-3-5-16(13-18)14-21/h3,5,7-8,10,13,17H,4,6,9,11-12,15H2,1-2H3,(H,23,27)
• InChIKey: OGCNDNJVEVBNIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-cyanophenyl)-3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidine-1-carboxamide
• IUPAC传统名: N-(3-cyanophenyl)-3-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidine-1-carboxamide
• 别名: N-(3-cyanophenyl)-3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.055986
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6313919
• LogD (pH = 7.4): 0.3240755
• Log P: 1.8533839
• 摩尔折射率: 107.0662 cm^3
• 极化性: 40.030544 Å^3
• 极化表面积: 77.19 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: 1
• Log P: 1.36
• LOG S: -3.3
• 极化表面积: 77.19 Å^2
• 可自由旋转的化学键: 5