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

• ChemBase编号: 511191
• 分子式: C22H24ClN3O2
• 平均质量: 397.89786
• 单一同位素质量: 397.1557047
• SMILES: n1c(noc1CN1CCC(C(Cc2ccccc2)O)CC1)c1ccc(cc1)Cl
• Canonical SMILES: OC(C1CCN(CC1)Cc1onc(n1)c1ccc(cc1)Cl)Cc1ccccc1
• InChI: InChI=1S/C22H24ClN3O2/c23-19-8-6-18(7-9-19)22-24-21(28-25-22)15-26-12-10-17(11-13-26)20(27)14-16-4-2-1-3-5-16/h1-9,17,20,27H,10-15H2
• InChIKey: KSBTVASEMCEOTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.834516
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.855271
• LogD (pH = 7.4): 4.394463
• Log P: 4.642017
• 摩尔折射率: 122.3398 cm^3
• 极化性: 43.24522 Å^3
• 极化表面积: 62.39 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: 5
• 质子供体: 1
• Log P: 3.75
• LOG S: -4.89
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 6