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

• ChemBase编号: 380697
• 分子式: C24H27N3O4
• 平均质量: 421.48888
• 单一同位素质量: 421.20015636
• SMILES: n1c(noc1CN1CCC(C(Cc2ccccc2)O)CC1)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN1CCC(CC1)C(Cc1ccccc1)O
• InChI: InChI=1S/C24H27N3O4/c1-30-24(29)20-9-7-19(8-10-20)23-25-22(31-26-23)16-27-13-11-18(12-14-27)21(28)15-17-5-3-2-4-6-17/h2-10,18,21,28H,11-16H2,1H3
• InChIKey: PWIPSHYQWDBHPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.834516
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3596985
• LogD (pH = 7.4): 3.8915792
• Log P: 4.133298
• 摩尔折射率: 129.5603 cm^3
• 极化性: 45.8017 Å^3
• 极化表面积: 88.69 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: 1
• Log P: 3.0
• LOG S: -4.75
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 7