N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-1-cyclopentanecarbonylpiperidine-4-carboxamide

• ChemBase编号: 849611
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: n1c(onc1CNC(=O)C1CCN(C(=O)C2CCCC2)CC1)C1CCC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCCC1)NCc1noc(n1)C1CCC1
• InChI: InChI=1S/C19H28N4O3/c24-17(20-12-16-21-18(26-22-16)14-6-3-7-14)13-8-10-23(11-9-13)19(25)15-4-1-2-5-15/h13-15H,1-12H2,(H,20,24)
• InChIKey: KHCWLMAGPAZMKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-1-cyclopentanecarbonylpiperidine-4-carboxamide
• IUPAC传统名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-1-cyclopentanecarbonylpiperidine-4-carboxamide
• 别名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-1-(cyclopentylcarbonyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.942952
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9098666
• LogD (pH = 7.4): 1.9098662
• Log P: 1.9098674
• 摩尔折射率: 97.1416 cm^3
• 极化性: 36.955093 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: 1.07
• LOG S: -2.74
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 5