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

• ChemBase编号: 572427
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: N1(C(=O)CCC(C(=O)N(Cc2nc(on2)CC)C)C1)CC1CCCCC1
• Canonical SMILES: CCc1onc(n1)CN(C(=O)C1CCC(=O)N(C1)CC1CCCCC1)C
• InChI: InChI=1S/C19H30N4O3/c1-3-17-20-16(21-26-17)13-22(2)19(25)15-9-10-18(24)23(12-15)11-14-7-5-4-6-8-14/h14-15H,3-13H2,1-2H3
• InChIKey: VZYXOVUZCLTRKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0694053
• LogD (pH = 7.4): 2.0694058
• Log P: 2.0694058
• 摩尔折射率: 99.0091 cm^3
• 极化性: 37.671543 Å^3
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.7
• LOG S: -2.05
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 5