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

• ChemBase编号: 458836
• 分子式: C21H29N5O3
• 平均质量: 399.48666
• 单一同位素质量: 399.22703981
• SMILES: n1c(noc1CN1CCC(N2CCCCC2)(C(=O)N)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)CN1CCC(CC1)(N1CCCCC1)C(=O)N
• InChI: InChI=1S/C21H29N5O3/c1-28-17-7-5-16(6-8-17)19-23-18(29-24-19)15-25-13-9-21(10-14-25,20(22)27)26-11-3-2-4-12-26/h5-8H,2-4,9-15H2,1H3,(H2,22,27)
• InChIKey: CLTZCJPNGVRHCT-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-(piperidin-1-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(piperidin-1-yl)piperidine-4-carboxamide
• 别名: 1'-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-1,4'-bipiperidine-4'-carboxamide

理论计算性质

JChem

• Acid pKa: 15.778514
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6210457
• LogD (pH = 7.4): 0.42896882
• Log P: 1.6461602
• 摩尔折射率: 121.9578 cm^3
• 极化性: 43.13741 Å^3
• 极化表面积: 97.72 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: 7
• 质子供体: 1
• Log P: 1.53
• LOG S: -1.14
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 5