1-(cyclohexylmethyl)-N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-6-oxopiperidine-3-carboxamide

• ChemBase编号: 848668
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: N1(C(=O)CCC(C(=O)NCC2(CC2)Cn2cncc2)C1)CC1CCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CC1CCCCC1)NCC1(CC1)Cn1cncc1
• InChI: InChI=1S/C21H32N4O2/c26-19-7-6-18(13-25(19)12-17-4-2-1-3-5-17)20(27)23-14-21(8-9-21)15-24-11-10-22-16-24/h10-11,16-18H,1-9,12-15H2,(H,23,27)
• InChIKey: BASNIBHGHWYZCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N-{[1-(imidazol-1-ylmethyl)cyclopropyl]methyl}-6-oxopiperidine-3-carboxamide
• 别名: 1-(cyclohexylmethyl)-N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.727538
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.94079906
• LogD (pH = 7.4): 1.4050493
• Log P: 1.47314
• 摩尔折射率: 104.0684 cm^3
• 极化性: 40.52913 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.39
• LOG S: -3.1
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7