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

• ChemBase编号: 500596
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: n1c(onc1CCNC(=O)C1CN(C(=O)C)CCC1)C1CCCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)C)NCCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C17H26N4O3/c1-12(22)21-10-4-7-14(11-21)16(23)18-9-8-15-19-17(24-20-15)13-5-2-3-6-13/h13-14H,2-11H2,1H3,(H,18,23)
• InChIKey: JNDIGEFTWPHDBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.167207
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1111509
• LogD (pH = 7.4): 1.111151
• Log P: 1.111151
• 摩尔折射率: 89.6868 cm^3
• 极化性: 34.00885 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: 0.36
• LOG S: -1.95
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 5