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

• ChemBase编号: 373001
• 分子式: C17H20F2N2O2
• 平均质量: 322.3497064
• 单一同位素质量: 322.14928433
• SMILES: c1(nc(c(o1)C)CN1C(CO)CCCC1)c1c(c(F)ccc1)F
• Canonical SMILES: OCC1CCCCN1Cc1nc(oc1C)c1cccc(c1F)F
• InChI: InChI=1S/C17H20F2N2O2/c1-11-15(9-21-8-3-2-5-12(21)10-22)20-17(23-11)13-6-4-7-14(18)16(13)19/h4,6-7,12,22H,2-3,5,8-10H2,1H3
• InChIKey: AIAHMVGWMFMWBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.111987
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.47540608
• LogD (pH = 7.4): 2.1839716
• Log P: 2.6677725
• 摩尔折射率: 93.5765 cm^3
• 极化性: 32.027885 Å^3
• 极化表面积: 49.5 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: 1
• Log P: 2.77
• LOG S: -3.05
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 4