1-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(pyrrolidine-1-carbonyl)piperidine

• ChemBase编号: 486424
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: n1c(noc1CN1CCC(C(=O)N2CCCC2)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)CN1CCC(CC1)C(=O)N1CCCC1
• InChI: InChI=1S/C20H26N4O3/c1-26-17-6-4-15(5-7-17)19-21-18(27-22-19)14-23-12-8-16(9-13-23)20(25)24-10-2-3-11-24/h4-7,16H,2-3,8-14H2,1H3
• InChIKey: QFNYERSMPJZUNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(pyrrolidine-1-carbonyl)piperidine
• IUPAC传统名: 1-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(pyrrolidine-1-carbonyl)piperidine
• 别名: 1-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(1-pyrrolidinylcarbonyl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.42639765
• LogD (pH = 7.4): 1.9374986
• Log P: 2.1635942
• 摩尔折射率: 113.9566 cm^3
• 极化性: 39.770046 Å^3
• 极化表面积: 71.7 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: 6
• 质子供体: 0
• Log P: 0.76
• LOG S: -1.47
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 4