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

• ChemBase编号: 606007
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(nc(c(o1)C)CN1CCC(Cn2cncc2)(CC1)O)c1c(C)cccc1
• Canonical SMILES: Cc1oc(nc1CN1CCC(CC1)(O)Cn1cncc1)c1ccccc1C
• InChI: InChI=1S/C21H26N4O2/c1-16-5-3-4-6-18(16)20-23-19(17(2)27-20)13-24-10-7-21(26,8-11-24)14-25-12-9-22-15-25/h3-6,9,12,15,26H,7-8,10-11,13-14H2,1-2H3
• InChIKey: WBGQAKLUZNFKLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-1-ylmethyl)-1-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}piperidin-4-ol
• IUPAC传统名: 4-(imidazol-1-ylmethyl)-1-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}piperidin-4-ol
• 别名: 4-(1H-imidazol-1-ylmethyl)-1-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}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): -0.6021275
• LogD (pH = 7.4): 1.3765289
• Log P: 1.824514
• 摩尔折射率: 115.6348 cm^3
• 极化性: 40.744537 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: 1.83
• LOG S: -2.43
• 极化表面积: 67.32 Å^2
• 可自由旋转的化学键: 5