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

• ChemBase编号: 633198
• 分子式: C18H23FN2O3
• 平均质量: 334.3852232
• 单一同位素质量: 334.16927083
• SMILES: c1(nc(c(o1)C)CN1CC(CO)CCC1)c1c(ccc(c1)OC)F
• Canonical SMILES: OCC1CCCN(C1)Cc1nc(oc1C)c1cc(OC)ccc1F
• InChI: InChI=1S/C18H23FN2O3/c1-12-17(10-21-7-3-4-13(9-21)11-22)20-18(24-12)15-8-14(23-2)5-6-16(15)19/h5-6,8,13,22H,3-4,7,9-11H2,1-2H3
• InChIKey: ANMQZXUMNAELDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.431445
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.30149052
• LogD (pH = 7.4): 1.4274176
• Log P: 1.9675852
• 摩尔折射率: 100.1623 cm^3
• 极化性: 34.85236 Å^3
• 极化表面积: 58.73 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: 5
• 质子供体: 1
• Log P: 2.01
• LOG S: -2.35
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 5