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

• ChemBase编号: 360781
• 分子式: C18H27N5O4
• 平均质量: 377.43808
• 单一同位素质量: 377.20630437
• SMILES: c1(nc(on1)CNC(=O)C1CN(C(=O)CC1)CC1CCCCC1)C(=O)NC
• Canonical SMILES: CNC(=O)c1noc(n1)CNC(=O)C1CCC(=O)N(C1)CC1CCCCC1
• InChI: InChI=1S/C18H27N5O4/c1-19-18(26)16-21-14(27-22-16)9-20-17(25)13-7-8-15(24)23(11-13)10-12-5-3-2-4-6-12/h12-13H,2-11H2,1H3,(H,19,26)(H,20,25)
• InChIKey: QLKPVAFHHACRIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.320192
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.3844934
• LogD (pH = 7.4): 0.3844889
• Log P: 0.38449368
• 摩尔折射率: 98.4971 cm^3
• 极化性: 37.006084 Å^3
• 极化表面积: 117.43 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: 6
• 质子供体: 2
• Log P: 0.28
• LOG S: -3.5
• 极化表面积: 117.43 Å^2
• 可自由旋转的化学键: 6