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

• ChemBase编号: 559123
• 分子式: C17H21ClN2O2
• 平均质量: 320.81384
• 单一同位素质量: 320.1291556
• SMILES: n1c(c(oc1c1cc(Cl)ccc1)C)CN1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)Cc1nc(oc1C)c1cccc(c1)Cl
• InChI: InChI=1S/C17H21ClN2O2/c1-12-16(10-20-7-3-4-13(9-20)11-21)19-17(22-12)14-5-2-6-15(18)8-14/h2,5-6,8,13,21H,3-4,7,9-11H2,1H3
• InChIKey: QFERDGHSMKEFKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-yl)methanol
• IUPAC传统名: (1-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-yl)methanol
• 别名: (1-{[2-(3-chlorophenyl)-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: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.23578483
• LogD (pH = 7.4): 1.9822527
• Log P: 2.586599
• 摩尔折射率: 98.2875 cm^3
• 极化性: 34.518456 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: 2.94
• LOG S: -3.04
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 4