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

• ChemBase编号: 381768
• 分子式: C17H21FN2O2
• 平均质量: 304.3592432
• 单一同位素质量: 304.15870614
• SMILES: n1c(c(oc1c1ccc(cc1)F)C)CN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1Cc1nc(oc1C)c1ccc(cc1)F
• InChI: InChI=1S/C17H21FN2O2/c1-12-16(10-20-9-3-2-4-15(20)11-21)19-17(22-12)13-5-7-14(18)8-6-13/h5-8,15,21H,2-4,9-11H2,1H3
• InChIKey: KNKNICLHXBDPNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-2-yl)methanol
• IUPAC传统名: (1-{[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-2-yl)methanol
• 别名: (1-{[2-(4-fluorophenyl)-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): 0.22263564
• LogD (pH = 7.4): 1.9592216
• Log P: 2.5250707
• 摩尔折射率: 93.3601 cm^3
• 极化性: 32.309776 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: 2.69
• LOG S: -2.93
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 4