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

• ChemBase编号: 779883
• 分子式: C18H23FN2O2
• 平均质量: 318.3858232
• 单一同位素质量: 318.17435621
• SMILES: c1(nc(c(o1)C)CN1C(CCO)CCCC1)c1c(F)cccc1
• Canonical SMILES: OCCC1CCCCN1Cc1nc(oc1C)c1ccccc1F
• InChI: InChI=1S/C18H23FN2O2/c1-13-17(12-21-10-5-4-6-14(21)9-11-22)20-18(23-13)15-7-2-3-8-16(15)19/h2-3,7-8,14,22H,4-6,9-12H2,1H3
• InChIKey: YNVIRZFPGIWCNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.924108
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.06357608
• LogD (pH = 7.4): 1.8330125
• Log P: 2.5850303
• 摩尔折射率: 98.2255 cm^3
• 极化性: 34.156017 Å^3
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.93
• LOG S: -2.92
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 5