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

• ChemBase编号: 857713
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: n1c(noc1CN(C(=O)C1CN(C(=O)CC1)CC1CCCCC1)C)C(C)C
• Canonical SMILES: O=C(N(Cc1onc(n1)C(C)C)C)C1CCC(=O)N(C1)CC1CCCCC1
• InChI: InChI=1S/C20H32N4O3/c1-14(2)19-21-17(27-22-19)13-23(3)20(26)16-9-10-18(25)24(12-16)11-15-7-5-4-6-8-15/h14-16H,4-13H2,1-3H3
• InChIKey: CZUKVPJZTLCXAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N-methyl-6-oxo-N-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-6-oxopiperidine-3-carboxamide
• 别名: 1-(cyclohexylmethyl)-N-[(3-isopropyl-1,2,4-oxadiazol-5-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): 2.606067
• LogD (pH = 7.4): 2.6060672
• Log P: 2.6060672
• 摩尔折射率: 103.5836 cm^3
• 极化性: 39.504356 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: 2.03
• LOG S: -3.68
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 6