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

• ChemBase编号: 391644
• 分子式: C23H26N4O5
• 平均质量: 438.47634
• 单一同位素质量: 438.19031995
• SMILES: c1(nc(on1)CN1CC(C(=O)c2cnccc2)CCC1)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1noc(n1)CN1CCCC(C1)C(=O)c1cccnc1
• InChI: InChI=1S/C23H26N4O5/c1-29-18-9-8-17(21(30-2)22(18)31-3)23-25-19(32-26-23)14-27-11-5-7-16(13-27)20(28)15-6-4-10-24-12-15/h4,6,8-10,12,16H,5,7,11,13-14H2,1-3H3
• InChIKey: MWLWQOWEEBIIQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.946621
• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 1.1567339
• LogD (pH = 7.4): 2.2012978
• Log P: 2.26072
• 摩尔折射率: 129.2326 cm^3
• 极化性: 45.73717 Å^3
• 极化表面积: 99.81 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: 9
• 质子供体: 0
• Log P: 1.35
• LOG S: -2.11
• 极化表面积: 99.81 Å^2
• 可自由旋转的化学键: 5