1-[(2-methyl-1,3-oxazol-4-yl)methyl]-3-(3-methylphenoxymethyl)piperidine

• ChemBase编号: 634246
• 分子式: C18H24N2O2
• 平均质量: 300.39536
• 单一同位素质量: 300.18377802
• SMILES: n1c(coc1C)CN1CC(COc2cc(ccc2)C)CCC1
• Canonical SMILES: Cc1cccc(c1)OCC1CCCN(C1)Cc1coc(n1)C
• InChI: InChI=1S/C18H24N2O2/c1-14-5-3-7-18(9-14)22-12-16-6-4-8-20(10-16)11-17-13-21-15(2)19-17/h3,5,7,9,13,16H,4,6,8,10-12H2,1-2H3
• InChIKey: CEIBOIGKQAHEND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methyl-1,3-oxazol-4-yl)methyl]-3-(3-methylphenoxymethyl)piperidine
• IUPAC传统名: 1-[(2-methyl-1,3-oxazol-4-yl)methyl]-3-(3-methylphenoxymethyl)piperidine
• 别名: 1-[(2-methyl-1,3-oxazol-4-yl)methyl]-3-[(3-methylphenoxy)methyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.94756377
• LogD (pH = 7.4): 2.4827647
• Log P: 2.7288606
• 摩尔折射率: 86.9732 cm^3
• 极化性: 33.79198 Å^3
• 极化表面积: 38.5 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: 0
• Log P: 2.7
• LOG S: -2.69
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 5