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

• ChemBase编号: 678329
• 分子式: C23H32N4O5
• 平均质量: 444.52398
• 单一同位素质量: 444.23727014
• SMILES: c1(nc(on1)CN1CCC(C(=O)N2CCCCC2)CC1)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1noc(n1)CN1CCC(CC1)C(=O)N1CCCCC1
• InChI: InChI=1S/C23H32N4O5/c1-29-18-8-7-17(20(30-2)21(18)31-3)22-24-19(32-25-22)15-26-13-9-16(10-14-26)23(28)27-11-5-4-6-12-27/h7-8,16H,4-6,9-15H2,1-3H3
• InChIKey: SGXQDAOGISGAEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(piperidine-1-carbonyl)-1-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine
• IUPAC传统名: 4-(piperidine-1-carbonyl)-1-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine
• 别名: 4-(1-piperidinylcarbonyl)-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): 0.5178732
• LogD (pH = 7.4): 1.9909416
• Log P: 2.1916652
• 摩尔折射率: 131.484 cm^3
• 极化性: 46.682076 Å^3
• 极化表面积: 90.16 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: 0.14
• LOG S: -2.03
• 极化表面积: 90.16 Å^2
• 可自由旋转的化学键: 4