N-(3-cyanophenyl)-4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidine-1-carboxamide

• ChemBase编号: 643187
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: C(=O)(N1CCC(c2n(ccn2)CCN(C)C)CC1)Nc1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)NC(=O)N1CCC(CC1)c1nccn1CCN(C)C
• InChI: InChI=1S/C20H26N6O/c1-24(2)12-13-25-11-8-22-19(25)17-6-9-26(10-7-17)20(27)23-18-5-3-4-16(14-18)15-21/h3-5,8,11,14,17H,6-7,9-10,12-13H2,1-2H3,(H,23,27)
• InChIKey: ALROMYASPGXDEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-cyanophenyl)-4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidine-1-carboxamide
• IUPAC传统名: N-(3-cyanophenyl)-4-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidine-1-carboxamide
• 别名: N-(3-cyanophenyl)-4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.059679
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.798659
• LogD (pH = 7.4): 0.16627452
• Log P: 1.6974764
• 摩尔折射率: 107.2202 cm^3
• 极化性: 40.030636 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: 1.31
• LOG S: -3.26
• 极化表面积: 77.19 Å^2
• 可自由旋转的化学键: 5