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

• ChemBase编号: 516664
• 分子式: C19H25FN4OS
• 平均质量: 376.4914032
• 单一同位素质量: 376.17331066
• SMILES: n1c(onc1Cc1c(F)cccc1)CN1CCC(N2CCSCC2)CC1
• Canonical SMILES: Fc1ccccc1Cc1noc(n1)CN1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C19H25FN4OS/c20-17-4-2-1-3-15(17)13-18-21-19(25-22-18)14-23-7-5-16(6-8-23)24-9-11-26-12-10-24/h1-4,16H,5-14H2
• InChIKey: DLFLVFJSYVDQAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.72986573
• LogD (pH = 7.4): 1.0448718
• Log P: 2.7028077
• 摩尔折射率: 104.9177 cm^3
• 极化性: 39.531265 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.22
• LOG S: -2.31
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5