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

• ChemBase编号: 372725
• 分子式: C17H22N2O
• 平均质量: 270.36938
• 单一同位素质量: 270.17321333
• SMILES: n1c(coc1C)CN1CC(c2c(C)cccc2)CCC1
• Canonical SMILES: Cc1occ(n1)CN1CCCC(C1)c1ccccc1C
• InChI: InChI=1S/C17H22N2O/c1-13-6-3-4-8-17(13)15-7-5-9-19(10-15)11-16-12-20-14(2)18-16/h3-4,6,8,12,15H,5,7,9-11H2,1-2H3
• InChIKey: SJOJXJJOFPTELH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 2.1378329
• Log P: 2.923635
• 摩尔折射率: 80.9784 cm^3
• 极化性: 31.202467 Å^3
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.36594695

Provided by Chembridge

• Log P: 2.66
• LOG S: -2.44
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0