1-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol

• ChemBase编号: 323219
• 分子式: C20H23ClN4O2
• 平均质量: 386.87522
• 单一同位素质量: 386.15095368
• SMILES: n1c(c(oc1c1cc(Cl)ccc1)C)CN1CCC(Cn2cncc2)(CC1)O
• Canonical SMILES: Clc1cccc(c1)c1oc(c(n1)CN1CCC(CC1)(O)Cn1cncc1)C
• InChI: InChI=1S/C20H23ClN4O2/c1-15-18(23-19(27-15)16-3-2-4-17(21)11-16)12-24-8-5-20(26,6-9-24)13-25-10-7-22-14-25/h2-4,7,10-11,14,26H,5-6,8-9,12-13H2,1H3
• InChIKey: CAFGGMZAKPEXCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol
• IUPAC传统名: 1-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(imidazol-1-ylmethyl)piperidin-4-ol
• 别名: 1-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.253274
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4782124
• LogD (pH = 7.4): 1.4872723
• Log P: 1.9151373
• 摩尔折射率: 115.3984 cm^3
• 极化性: 40.854958 Å^3
• 极化表面积: 67.32 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: 2.17
• LOG S: -2.87
• 极化表面积: 67.32 Å^2
• 可自由旋转的化学键: 5