1-cyclopentyl-N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 331465
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: n1c(onc1CCNC(=O)C1CN(C(=O)CC1)C1CCCC1)C1CCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCC1)NCCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C20H30N4O3/c25-18-10-9-15(13-24(18)16-7-3-4-8-16)19(26)21-12-11-17-22-20(27-23-17)14-5-1-2-6-14/h14-16H,1-13H2,(H,21,26)
• InChIKey: WVDQRKLRTBYYIN-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]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-cyclopentyl-N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.255147
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.19339
• LogD (pH = 7.4): 2.1933901
• Log P: 2.1933901
• 摩尔折射率: 101.4543 cm^3
• 极化性: 38.78807 Å^3
• 极化表面积: 88.33 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: 1.41
• LOG S: -3.13
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6