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

• ChemBase编号: 559325
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: n1c(onc1CCNC(=O)C1CCN(Cc2occc2)CC1)C1CCCC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccco1)NCCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C20H28N4O3/c25-19(15-8-11-24(12-9-15)14-17-6-3-13-26-17)21-10-7-18-22-20(27-23-18)16-4-1-2-5-16/h3,6,13,15-16H,1-2,4-5,7-12,14H2,(H,21,25)
• InChIKey: FHLXSRMGHVKWKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.959193
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.31860074
• LogD (pH = 7.4): 1.4727408
• Log P: 2.4335713
• 摩尔折射率: 102.5731 cm^3
• 极化性: 38.90663 Å^3
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.49
• LOG S: -3.19
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 7