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

• ChemBase编号: 646475
• 分子式: C19H32N4O
• 平均质量: 332.48358
• 单一同位素质量: 332.25761166
• SMILES: C(=O)(N(CC1(N2CCCCC2)CCCCC1)C)C(n1cncc1)C
• Canonical SMILES: O=C(C(n1cncc1)C)N(CC1(CCCCC1)N1CCCCC1)C
• InChI: InChI=1S/C19H32N4O/c1-17(22-14-11-20-16-22)18(24)21(2)15-19(9-5-3-6-10-19)23-12-7-4-8-13-23/h11,14,16-17H,3-10,12-13,15H2,1-2H3
• InChIKey: URSDDPQLTPNXLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-imidazol-1-yl)-N-methyl-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}propanamide
• IUPAC传统名: 2-(imidazol-1-yl)-N-methyl-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}propanamide
• 别名: 2-(1H-imidazol-1-yl)-N-methyl-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): -1.5693932
• LogD (pH = 7.4): 0.10536564
• Log P: 2.3576589
• 摩尔折射率: 97.1685 cm^3
• 极化性: 37.883114 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: 2.43
• LOG S: -3.7
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5