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

• ChemBase编号: 821953
• 分子式: C17H31N5O
• 平均质量: 321.46094
• 单一同位素质量: 321.25286064
• SMILES: c1(n(ccn1)CCN(C)C)C1CCN(C(=O)NCCCC)CC1
• Canonical SMILES: CCCCNC(=O)N1CCC(CC1)c1nccn1CCN(C)C
• InChI: InChI=1S/C17H31N5O/c1-4-5-8-19-17(23)22-10-6-15(7-11-22)16-18-9-12-21(16)14-13-20(2)3/h9,12,15H,4-8,10-11,13-14H2,1-3H3,(H,19,23)
• InChIKey: ARTAIJXDZCBMAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.38134
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.3484251
• LogD (pH = 7.4): -0.3834908
• Log P: 1.1477108
• 摩尔折射率: 93.8138 cm^3
• 极化性: 35.98418 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.69
• LOG S: -2.99
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 7