N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-1-(morpholin-4-yl)cyclohexane-1-carboxamide

• ChemBase编号: 491931
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: C(=O)(C1(N2CCOCC2)CCCCC1)N(Cc1nc(c[nH]1)C)C
• Canonical SMILES: Cc1c[nH]c(n1)CN(C(=O)C1(CCCCC1)N1CCOCC1)C
• InChI: InChI=1S/C17H28N4O2/c1-14-12-18-15(19-14)13-20(2)16(22)17(6-4-3-5-7-17)21-8-10-23-11-9-21/h12H,3-11,13H2,1-2H3,(H,18,19)
• InChIKey: RZLWQQACRVMISJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-1-(morpholin-4-yl)cyclohexane-1-carboxamide
• IUPAC传统名: N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-1-(morpholin-4-yl)cyclohexane-1-carboxamide
• 别名: N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-1-morpholin-4-ylcyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.999536
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.98804617
• LogD (pH = 7.4): 0.81787884
• Log P: 0.9280192
• 摩尔折射率: 89.3027 cm^3
• 极化性: 34.824207 Å^3
• 极化表面积: 61.46 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: 4
• 质子供体: 1
• Log P: 0.9
• LOG S: -2.31
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4