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

• ChemBase编号: 449030
• 分子式: C23H34N4O4
• 平均质量: 430.54046
• 单一同位素质量: 430.25800559
• SMILES: c1(nc(on1)CN1CCC(CN2CCCCC2)CC1)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1noc(n1)CN1CCC(CC1)CN1CCCCC1
• InChI: InChI=1S/C23H34N4O4/c1-28-19-8-7-18(21(29-2)22(19)30-3)23-24-20(31-25-23)16-27-13-9-17(10-14-27)15-26-11-5-4-6-12-26/h7-8,17H,4-6,9-16H2,1-3H3
• InChIKey: RFJFGRRGSKBBPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -2.2636685
• LogD (pH = 7.4): -0.10926013
• Log P: 2.9168506
• 摩尔折射率: 131.7556 cm^3
• 极化性: 46.972412 Å^3
• 极化表面积: 73.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.16
• LOG S: -2.03
• 极化表面积: 73.09 Å^2
• 可自由旋转的化学键: 5