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

• ChemBase编号: 380863
• 分子式: C18H24ClN3O2
• 平均质量: 349.85506
• 单一同位素质量: 349.1557047
• SMILES: n1c(noc1CN1CCC(C(C(C)C)O)CC1)c1cc(Cl)ccc1
• Canonical SMILES: CC(C(C1CCN(CC1)Cc1onc(n1)c1cccc(c1)Cl)O)C
• InChI: InChI=1S/C18H24ClN3O2/c1-12(2)17(23)13-6-8-22(9-7-13)11-16-20-18(21-24-16)14-4-3-5-15(19)10-14/h3-5,10,12-13,17,23H,6-9,11H2,1-2H3
• InChIKey: QWDSEHHSSYJOAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.708983
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1586676
• LogD (pH = 7.4): 3.6520045
• Log P: 3.86577
• 摩尔折射率: 106.7164 cm^3
• 极化性: 37.41583 Å^3
• 极化表面积: 62.39 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: 1
• Log P: 3.1
• LOG S: -3.88
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 4