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

• ChemBase编号: 338962
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: n1c(noc1CN1CCC(CC1)c1ccncc1)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C21H22N4O3/c1-27-21(26)18-4-2-17(3-5-18)20-23-19(28-24-20)14-25-12-8-16(9-13-25)15-6-10-22-11-7-15/h2-7,10-11,16H,8-9,12-14H2,1H3
• InChIKey: MXZOOZIPLNVLEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2120271
• LogD (pH = 7.4): 2.970594
• Log P: 3.3294358
• 摩尔折射率: 116.6089 cm^3
• 极化性: 40.60074 Å^3
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.51
• LOG S: -3.48
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 5