4-(2-phenylethyl)-1-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine

• ChemBase编号: 623993
• 分子式: C25H31N3O4
• 平均质量: 437.53134
• 单一同位素质量: 437.23145649
• SMILES: c1(nc(on1)CN1CCC(CCc2ccccc2)CC1)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1noc(n1)CN1CCC(CC1)CCc1ccccc1
• InChI: InChI=1S/C25H31N3O4/c1-29-21-12-11-20(23(30-2)24(21)31-3)25-26-22(32-27-25)17-28-15-13-19(14-16-28)10-9-18-7-5-4-6-8-18/h4-8,11-12,19H,9-10,13-17H2,1-3H3
• InChIKey: VUXHUQWCYIPUSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -4.54
• 极化表面积: 69.85 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 0
• Log P: 3.95

JChem

• 摩尔折射率: 135.3321 cm^3
• 极化性: 48.321316 Å^3
• 极化表面积: 69.85 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.663384
• LogD (pH = 7.4): 4.3442035
• Log P: 4.7599597