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

• ChemBase编号: 515976
• 分子式: C24H25N3O4
• 平均质量: 419.473
• 单一同位素质量: 419.1845063
• SMILES: n1c(noc1CN1CC(C(=O)Cc2ccccc2)CCC1)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN1CCCC(C1)C(=O)Cc1ccccc1
• InChI: InChI=1S/C24H25N3O4/c1-30-24(29)19-11-9-18(10-12-19)23-25-22(31-26-23)16-27-13-5-8-20(15-27)21(28)14-17-6-3-2-4-7-17/h2-4,6-7,9-12,20H,5,8,13-16H2,1H3
• InChIKey: NUTPFWFBSJRZBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.401811
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2882962
• LogD (pH = 7.4): 4.6090813
• Log P: 4.7373314
• 摩尔折射率: 128.4811 cm^3
• 极化性: 45.331593 Å^3
• 极化表面积: 85.53 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: 7
• 质子供体: 0
• Log P: 3.56
• LOG S: -4.12
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 7