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

• ChemBase编号: 613745
• 分子式: C25H27N3O4
• 平均质量: 433.49958
• 单一同位素质量: 433.20015636
• SMILES: n1c(noc1CN1CC(C(=O)CCc2ccccc2)CCC1)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN1CCCC(C1)C(=O)CCc1ccccc1
• InChI: InChI=1S/C25H27N3O4/c1-31-25(30)20-12-10-19(11-13-20)24-26-23(32-27-24)17-28-15-5-8-21(16-28)22(29)14-9-18-6-3-2-4-7-18/h2-4,6-7,10-13,21H,5,8-9,14-17H2,1H3
• InChIKey: KAGCAIYUVXRWTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.302258
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.6903253
• LogD (pH = 7.4): 5.0243864
• Log P: 5.1575704
• 摩尔折射率: 133.0821 cm^3
• 极化性: 47.173317 Å^3
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.04
• LOG S: -4.57
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 8