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

• ChemBase编号: 704046
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: n1c(onc1CCNC(=O)C1CN(C2CCCC2)CCC1)C1CCCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCCC1)NCCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C20H32N4O2/c25-19(16-8-5-13-24(14-16)17-9-3-4-10-17)21-12-11-18-22-20(26-23-18)15-6-1-2-7-15/h15-17H,1-14H2,(H,21,25)
• InChIKey: HCHYIFUQAXWEPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.406442
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.52877754
• LogD (pH = 7.4): 0.35309893
• Log P: 3.0743363
• 摩尔折射率: 101.8288 cm^3
• 极化性: 39.06483 Å^3
• 极化表面积: 71.26 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: 1
• Log P: 2.44
• LOG S: -3.91
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6