1-(cyclohexylmethyl)-N-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-6-oxopiperidine-3-carboxamide

• ChemBase编号: 489370
• 分子式: C19H30N4O4
• 平均质量: 378.4659
• 单一同位素质量: 378.22670546
• SMILES: N1(C(=O)CCC(C(=O)NCc2nc(no2)CCOC)C1)CC1CCCCC1
• Canonical SMILES: COCCc1noc(n1)CNC(=O)C1CCC(=O)N(C1)CC1CCCCC1
• InChI: InChI=1S/C19H30N4O4/c1-26-10-9-16-21-17(27-22-16)11-20-19(25)15-7-8-18(24)23(13-15)12-14-5-3-2-4-6-14/h14-15H,2-13H2,1H3,(H,20,25)
• InChIKey: RNTYDESFEUZHHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-6-oxopiperidine-3-carboxamide
• 别名: 1-(cyclohexylmethyl)-N-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.758486
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1460593
• LogD (pH = 7.4): 1.1460577
• Log P: 1.1460595
• 摩尔折射率: 100.6383 cm^3
• 极化性: 38.39963 Å^3
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.86
• LOG S: -2.69
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 8