N-methyl-2-(2-methyl-1H-imidazol-1-yl)-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}propanamide

• ChemBase编号: 725445
• 分子式: C20H34N4O
• 平均质量: 346.51016
• 单一同位素质量: 346.27326173
• SMILES: n1(C(C(=O)N(CC2(N3CCCCC3)CCCCC2)C)C)c(ncc1)C
• Canonical SMILES: O=C(C(n1ccnc1C)C)N(CC1(CCCCC1)N1CCCCC1)C
• InChI: InChI=1S/C20H34N4O/c1-17(24-15-12-21-18(24)2)19(25)22(3)16-20(10-6-4-7-11-20)23-13-8-5-9-14-23/h12,15,17H,4-11,13-14,16H2,1-3H3
• InChIKey: OATRBZMYQUGOHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(2-methyl-1H-imidazol-1-yl)-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}propanamide
• IUPAC传统名: N-methyl-2-(2-methylimidazol-1-yl)-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}propanamide
• 别名: N-methyl-2-(2-methyl-1H-imidazol-1-yl)-N-{[1-(1-piperidinyl)cyclohexyl]methyl}propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.9256605
• LogD (pH = 7.4): 0.075483836
• Log P: 2.4807236
• 摩尔折射率: 101.6092 cm^3
• 极化性: 39.647667 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 2.51
• LOG S: -3.87
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5