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

• ChemBase编号: 386491
• 分子式: C20H23ClN4O2
• 平均质量: 386.87522
• 单一同位素质量: 386.15095368
• SMILES: c1(c2n(c(cc2)C)C)nnc(o1)CN1CCC(CC1)(c1ccc(cc1)Cl)O
• Canonical SMILES: Clc1ccc(cc1)C1(O)CCN(CC1)Cc1nnc(o1)c1ccc(n1C)C
• InChI: InChI=1S/C20H23ClN4O2/c1-14-3-8-17(24(14)2)19-23-22-18(27-19)13-25-11-9-20(26,10-12-25)15-4-6-16(21)7-5-15/h3-8,26H,9-13H2,1-2H3
• InChIKey: PBAQVZPGIUQVCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenyl)-1-{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}piperidin-4-ol
• IUPAC传统名: 4-(4-chlorophenyl)-1-{[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}piperidin-4-ol
• 别名: 4-(4-chlorophenyl)-1-{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.964818
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.31876445
• LogD (pH = 7.4): 1.7880597
• Log P: 1.9874878
• 摩尔折射率: 117.6689 cm^3
• 极化性: 40.870388 Å^3
• 极化表面积: 67.32 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: 5
• 质子供体: 1
• Log P: 1.92
• LOG S: -2.65
• 极化表面积: 67.32 Å^2
• 可自由旋转的化学键: 4