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

• ChemBase编号: 462250
• 分子式: C21H24N2O2
• 平均质量: 336.42746
• 单一同位素质量: 336.18377802
• SMILES: n1c(c(oc1c1cc2c(cc1)cccc2)C)CN1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)Cc1nc(oc1C)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C21H24N2O2/c1-15-20(13-23-10-4-5-16(12-23)14-24)22-21(25-15)19-9-8-17-6-2-3-7-18(17)11-19/h2-3,6-9,11,16,24H,4-5,10,12-14H2,1H3
• InChIKey: XBHADYVJZHULPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[5-methyl-2-(naphthalen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-3-yl)methanol
• IUPAC传统名: (1-{[5-methyl-2-(naphthalen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-3-yl)methanol
• 别名: (1-{[5-methyl-2-(2-naphthyl)-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): 0.6048792
• LogD (pH = 7.4): 2.3543494
• Log P: 2.9720314
• 摩尔折射率: 109.9329 cm^3
• 极化性: 40.21244 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: 3.37
• LOG S: -3.52
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 4