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

• ChemBase编号: 691160
• 分子式: C20H26N4O3S
• 平均质量: 402.51044
• 单一同位素质量: 402.17256171
• SMILES: n1c(noc1CN1CCC(N2CCSCC2)CC1)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C20H26N4O3S/c1-26-20(25)16-4-2-15(3-5-16)19-21-18(27-22-19)14-23-8-6-17(7-9-23)24-10-12-28-13-11-24/h2-5,17H,6-14H2,1H3
• InChIKey: UOTGDMBOTMGXQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(5-{[4-(thiomorpholin-4-yl)piperidin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)benzoate
• IUPAC传统名: methyl 4-(5-{[4-(thiomorpholin-4-yl)piperidin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)benzoate
• 别名: methyl 4-(5-{[4-(4-thiomorpholinyl)-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): -0.97289896
• LogD (pH = 7.4): 0.98111975
• Log P: 2.6485286
• 摩尔折射率: 122.7914 cm^3
• 极化性: 43.213505 Å^3
• 极化表面积: 71.7 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: 2.08
• LOG S: -2.29
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5