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

• ChemBase编号: 313825
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: n1c(onc1CCN(C(=O)C1CN(C(=O)CC1)C1CCCC1)C)C(C)C
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCC1)N(CCc1noc(n1)C(C)C)C
• InChI: InChI=1S/C19H30N4O3/c1-13(2)18-20-16(21-26-18)10-11-22(3)19(25)14-8-9-17(24)23(12-14)15-6-4-5-7-15/h13-15H,4-12H2,1-3H3
• InChIKey: CJIAQIIYUYVWKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-methyl-6-oxo-N-{2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}piperidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methyl-6-oxopiperidine-3-carboxamide
• 别名: 1-cyclopentyl-N-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-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): 2.0589325
• LogD (pH = 7.4): 2.0589328
• Log P: 2.058933
• 摩尔折射率: 98.9512 cm^3
• 极化性: 37.672153 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: 1.1
• LOG S: -2.78
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 6