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

• ChemBase编号: 566419
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: n1c(noc1CN1CCC(C(CC(C)C)O)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)CN1CCC(CC1)C(CC(C)C)O
• InChI: InChI=1S/C20H29N3O3/c1-14(2)12-18(24)15-8-10-23(11-9-15)13-19-21-20(22-26-19)16-4-6-17(25-3)7-5-16/h4-7,14-15,18,24H,8-13H2,1-3H3
• InChIKey: QRBNNOAYYIWVHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)-3-methylbutan-1-ol
• IUPAC传统名: 1-(1-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)-3-methylbutan-1-ol
• 别名: 1-(1-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-4-piperidinyl)-3-methyl-1-butanol

理论计算性质

JChem

• Acid pKa: 14.938682
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6881622
• LogD (pH = 7.4): 3.2149813
• Log P: 3.4527674
• 摩尔折射率: 113.0528 cm^3
• 极化性: 39.901382 Å^3
• 极化表面积: 71.62 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: 2.96
• LOG S: -3.39
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 5