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

• ChemBase编号: 454391
• 分子式: C21H21F2N3O
• 平均质量: 369.4077464
• 单一同位素质量: 369.16526875
• SMILES: c1(nc(c(o1)C)CN1C(c2cnccc2)CCCC1)c1c(c(F)ccc1)F
• Canonical SMILES: Cc1oc(nc1CN1CCCCC1c1cccnc1)c1cccc(c1F)F
• InChI: InChI=1S/C21H21F2N3O/c1-14-18(25-21(27-14)16-7-4-8-17(22)20(16)23)13-26-11-3-2-9-19(26)15-6-5-10-24-12-15/h4-8,10,12,19H,2-3,9,11,13H2,1H3
• InChIKey: ZGMQZLFWKCBASO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0314465
• LogD (pH = 7.4): 3.5945644
• Log P: 3.8646753
• 摩尔折射率: 109.7399 cm^3
• 极化性: 38.21 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: 3.67
• LOG S: -3.89
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4