methyl 4-(5-{[4-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)benzoate

• ChemBase编号: 567819
• 分子式: C22H24N4O4
• 平均质量: 408.45036
• 单一同位素质量: 408.17975527
• SMILES: n1c(noc1CN1CCC(CC1)OCc1cnccc1)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C22H24N4O4/c1-28-22(27)18-6-4-17(5-7-18)21-24-20(30-25-21)14-26-11-8-19(9-12-26)29-15-16-3-2-10-23-13-16/h2-7,10,13,19H,8-9,11-12,14-15H2,1H3
• InChIKey: AZTLTVCABQRSLY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.9060416
• LogD (pH = 7.4): 2.477346
• Log P: 2.7091157
• 摩尔折射率: 122.9114 cm^3
• 极化性: 43.217068 Å^3
• 极化表面积: 90.58 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: 1.7
• LOG S: -3.09
• 极化表面积: 90.58 Å^2
• 可自由旋转的化学键: 7