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

• ChemBase编号: 377222
• 分子式: C22H32N4O4
• 平均质量: 416.51388
• 单一同位素质量: 416.24235552
• SMILES: c1(nc(on1)CN1CCC(N2CCCCC2)CC1)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1noc(n1)CN1CCC(CC1)N1CCCCC1
• InChI: InChI=1S/C22H32N4O4/c1-27-18-8-7-17(20(28-2)21(18)29-3)22-23-19(30-24-22)15-25-13-9-16(10-14-25)26-11-5-4-6-12-26/h7-8,16H,4-6,9-15H2,1-3H3
• InChIKey: FCEDTYAEYWYNEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.3944564
• LogD (pH = 7.4): -0.15753295
• Log P: 2.4885662
• 摩尔折射率: 126.9376 cm^3
• 极化性: 45.133095 Å^3
• 极化表面积: 73.09 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: 8
• 质子供体: 0
• Log P: 1.45
• LOG S: -1.78
• 极化表面积: 73.09 Å^2
• 可自由旋转的化学键: 4