1-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4,4-difluoropiperidine

• ChemBase编号: 676100
• 分子式: C16H17ClF2N2O
• 平均质量: 326.7687864
• 单一同位素质量: 326.09974729
• SMILES: n1c(c(oc1c1cc(Cl)ccc1)C)CN1CCC(CC1)(F)F
• Canonical SMILES: Clc1cccc(c1)c1oc(c(n1)CN1CCC(CC1)(F)F)C
• InChI: InChI=1S/C16H17ClF2N2O/c1-11-14(10-21-7-5-16(18,19)6-8-21)20-15(22-11)12-3-2-4-13(17)9-12/h2-4,9H,5-8,10H2,1H3
• InChIKey: IADQHRLYTCJJPT-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}-4,4-difluoropiperidine
• IUPAC传统名: 1-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4,4-difluoropiperidine
• 别名: 1-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4,4-difluoropiperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.3071268
• LogD (pH = 7.4): 3.6846595
• Log P: 3.836106
• 摩尔折射率: 91.4466 cm^3
• 极化性: 31.517143 Å^3
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.97
• LOG S: -3.11
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 3