N,1-dimethyl-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}-1H-imidazole-5-carboxamide

• ChemBase编号: 693201
• 分子式: C18H30N4O
• 平均质量: 318.457
• 单一同位素质量: 318.2419616
• SMILES: c1(C(=O)N(CC2(N3CCCCC3)CCCCC2)C)n(cnc1)C
• Canonical SMILES: CN(C(=O)c1cncn1C)CC1(CCCCC1)N1CCCCC1
• InChI: InChI=1S/C18H30N4O/c1-20(17(23)16-13-19-15-21(16)2)14-18(9-5-3-6-10-18)22-11-7-4-8-12-22/h13,15H,3-12,14H2,1-2H3
• InChIKey: MYMHWNZQEYGVKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}-1H-imidazole-5-carboxamide
• IUPAC传统名: N,3-dimethyl-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}imidazole-4-carboxamide
• 别名: N,1-dimethyl-N-{[1-(1-piperidinyl)cyclohexyl]methyl}-1H-imidazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.5634418
• LogD (pH = 7.4): -0.20559101
• Log P: 1.8884953
• 摩尔折射率: 93.7237 cm^3
• 极化性: 35.750854 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.06
• LOG S: -3.28
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4