1-{[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-(1,3-thiazol-2-yl)piperidine

• ChemBase编号: 839120
• 分子式: C19H19F2N3OS
• 平均质量: 375.4354664
• 单一同位素质量: 375.12168968
• SMILES: c1(nc(c(o1)C)CN1C(c2nccs2)CCCC1)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1nc(c(o1)C)CN1CCCCC1c1nccs1
• InChI: InChI=1S/C19H19F2N3OS/c1-12-16(23-18(25-12)14-6-5-13(20)10-15(14)21)11-24-8-3-2-4-17(24)19-22-7-9-26-19/h5-7,9-10,17H,2-4,8,11H2,1H3
• InChIKey: DWYVICMTEKUGQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-(1,3-thiazol-2-yl)piperidine
• IUPAC传统名: 1-{[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-(1,3-thiazol-2-yl)piperidine
• 别名: 1-{[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-(1,3-thiazol-2-yl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.119488
• LogD (pH = 7.4): 3.934656
• Log P: 3.966496
• 摩尔折射率: 106.5073 cm^3
• 极化性: 36.944607 Å^3
• 极化表面积: 42.16 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: 4
• 质子供体: 0
• Log P: 3.81
• LOG S: -4.27
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4