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

• ChemBase编号: 829720
• 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)CN1CCC(CC1)CO)c1c(ccc(c1)OC)F
• Canonical SMILES: OCC1CCN(CC1)Cc1nc(oc1C)c1cc(OC)ccc1F
• InChI: InChI=1S/C18H23FN2O3/c1-12-17(10-21-7-5-13(11-22)6-8-21)20-18(24-12)15-9-14(23-2)3-4-16(15)19/h3-4,9,13,22H,5-8,10-11H2,1-2H3
• InChIKey: USFHQGBZFGVZHU-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-4-yl)methanol
• IUPAC传统名: (1-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-yl)methanol
• 别名: (1-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.467189
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.19934464
• LogD (pH = 7.4): 1.4883738
• Log P: 1.9260285
• 摩尔折射率: 100.2611 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: 2.05
• LOG S: -2.38
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 5