1-cyclopentanecarbonyl-N-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 690616
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: n1c(onc1C1CC1)C(NC(=O)C1CCN(C(=O)C2CCCC2)CC1)C
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCCC1)NC(c1onc(n1)C1CC1)C
• InChI: InChI=1S/C19H28N4O3/c1-12(18-21-16(22-26-18)13-6-7-13)20-17(24)14-8-10-23(11-9-14)19(25)15-4-2-3-5-15/h12-15H,2-11H2,1H3,(H,20,24)
• InChIKey: ZMMQHOHQXKGCFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentanecarbonyl-N-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-cyclopentanecarbonyl-N-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]piperidine-4-carboxamide
• 别名: 1-(cyclopentylcarbonyl)-N-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.4873085
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.014123
• LogD (pH = 7.4): 2.0141208
• Log P: 2.014124
• 摩尔折射率: 97.0345 cm^3
• 极化性: 36.954556 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.46
• LOG S: -2.22
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 5