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

• ChemBase编号: 707796
• 分子式: C16H20ClN3O2
• 平均质量: 321.8019
• 单一同位素质量: 321.12440458
• SMILES: c1(nc(on1)C)N1CCC(Cc2c(Cl)cccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)c1noc(n1)C)Cc1ccccc1Cl
• InChI: InChI=1S/C16H20ClN3O2/c1-12-18-15(19-22-12)20-8-6-16(11-21,7-9-20)10-13-4-2-3-5-14(13)17/h2-5,21H,6-11H2,1H3
• InChIKey: OQMHWUXMFANMJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.094843
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.900243
• LogD (pH = 7.4): 2.9002447
• Log P: 2.9002447
• 摩尔折射率: 87.9306 cm^3
• 极化性: 32.539673 Å^3
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.15
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 4