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

• ChemBase编号: 519179
• 分子式: C22H26N4O4
• 平均质量: 410.46624
• 单一同位素质量: 410.19540533
• SMILES: c1(nc(on1)CN1CCC(CC1)c1ccncc1)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1noc(n1)CN1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C22H26N4O4/c1-27-18-5-4-17(20(28-2)21(18)29-3)22-24-19(30-25-22)14-26-12-8-16(9-13-26)15-6-10-23-11-7-15/h4-7,10-11,16H,8-9,12-14H2,1-3H3
• InChIKey: FTGZERWKQNJNFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.6187854
• LogD (pH = 7.4): 2.3554816
• Log P: 2.685714
• 摩尔折射率: 123.9732 cm^3
• 极化性: 43.746002 Å^3
• 极化表面积: 82.74 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: 1.39
• LOG S: -2.92
• 极化表面积: 82.74 Å^2
• 可自由旋转的化学键: 4