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

• ChemBase编号: 544150
• 分子式: C17H20F2N2O2
• 平均质量: 322.3497064
• 单一同位素质量: 322.14928433
• SMILES: n1c(c(oc1c1cc(cc(c1)F)F)C)CN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1Cc1nc(oc1C)c1cc(F)cc(c1)F
• InChI: InChI=1S/C17H20F2N2O2/c1-11-16(9-21-5-3-2-4-15(21)10-22)20-17(23-11)12-6-13(18)8-14(19)7-12/h6-8,15,22H,2-5,9-10H2,1H3
• InChIKey: JAVNGJKBSJQNAB-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}piperidin-2-yl)methanol
• IUPAC传统名: (1-{[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-2-yl)methanol
• 别名: (1-{[2-(3,5-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): 0.428828
• LogD (pH = 7.4): 2.150193
• Log P: 2.6677725
• 摩尔折射率: 93.5765 cm^3
• 极化性: 32.02538 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: 2.84
• LOG S: -3.29
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 4