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

• ChemBase编号: 853656
• 分子式: C19H19F2N3OS
• 平均质量: 375.4354664
• 单一同位素质量: 375.12168968
• SMILES: n1c(c(oc1c1cc(cc(c1)F)F)C)CN1C(c2nccs2)CCCC1
• Canonical SMILES: Fc1cc(F)cc(c1)c1oc(c(n1)CN1CCCCC1c1nccs1)C
• InChI: InChI=1S/C19H19F2N3OS/c1-12-16(23-18(25-12)13-8-14(20)10-15(21)9-13)11-24-6-3-2-4-17(24)19-22-5-7-26-19/h5,7-10,17H,2-4,6,11H2,1H3
• InChIKey: MENRCJCWSHDCGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-(1,3-thiazol-2-yl)piperidine
• IUPAC传统名: 1-{[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-(1,3-thiazol-2-yl)piperidine
• 别名: 1-{[2-(3,5-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): 3.0888977
• LogD (pH = 7.4): 3.9320464
• Log P: 3.966496
• 摩尔折射率: 106.5073 cm^3
• 极化性: 36.942665 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: -4.49
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4