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

• ChemBase编号: 543529
• 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)CN1CC(F)(F)CCC1
• Canonical SMILES: Clc1cccc(c1)c1nc(c(o1)C)CN1CCCC(C1)(F)F
• InChI: InChI=1S/C16H17ClF2N2O/c1-11-14(9-21-7-3-6-16(18,19)10-21)20-15(22-11)12-4-2-5-13(17)8-12/h2,4-5,8H,3,6-7,9-10H2,1H3
• InChIKey: IZQOCOLNAWZYNC-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}-3,3-difluoropiperidine
• IUPAC传统名: 1-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3,3-difluoropiperidine
• 别名: 1-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3,3-difluoropiperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5693142
• LogD (pH = 7.4): 3.6430943
• Log P: 3.644121
• 摩尔折射率: 92.1634 cm^3
• 极化性: 31.51739 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: 3.0
• LOG S: -3.14
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 3