N-cyclohexyl-4-{[1-(1H-imidazol-1-yl)propan-2-yl]amino}piperidine-1-carboxamide

• ChemBase编号: 793116
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: C(=O)(N1CCC(NC(Cn2cncc2)C)CC1)NC1CCCCC1
• Canonical SMILES: CC(Cn1cncc1)NC1CCN(CC1)C(=O)NC1CCCCC1
• InChI: InChI=1S/C18H31N5O/c1-15(13-22-12-9-19-14-22)20-17-7-10-23(11-8-17)18(24)21-16-5-3-2-4-6-16/h9,12,14-17,20H,2-8,10-11,13H2,1H3,(H,21,24)
• InChIKey: DMWWYEDUHDRWML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-4-{[1-(1H-imidazol-1-yl)propan-2-yl]amino}piperidine-1-carboxamide
• IUPAC传统名: N-cyclohexyl-4-{[1-(imidazol-1-yl)propan-2-yl]amino}piperidine-1-carboxamide
• 别名: N-cyclohexyl-4-{[2-(1H-imidazol-1-yl)-1-methylethyl]amino}piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.458143
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.624362
• LogD (pH = 7.4): -1.561945
• Log P: 1.073725
• 摩尔折射率: 95.3626 cm^3
• 极化性: 37.0996 Å^3
• 极化表面积: 62.19 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: 2
• Log P: 1.93
• LOG S: -3.28
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 5