2-(5-methyl-1,2-oxazol-3-yl)-1-(2-phenylethyl)piperidine

• ChemBase编号: 397800
• 分子式: C17H22N2O
• 平均质量: 270.36938
• 单一同位素质量: 270.17321333
• SMILES: c1(noc(c1)C)C1N(CCc2ccccc2)CCCC1
• Canonical SMILES: Cc1onc(c1)C1CCCCN1CCc1ccccc1
• InChI: InChI=1S/C17H22N2O/c1-14-13-16(18-20-14)17-9-5-6-11-19(17)12-10-15-7-3-2-4-8-15/h2-4,7-8,13,17H,5-6,9-12H2,1H3
• InChIKey: ZKPOGZUCUBAJBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-1,2-oxazol-3-yl)-1-(2-phenylethyl)piperidine
• IUPAC传统名: 2-(5-methyl-1,2-oxazol-3-yl)-1-(2-phenylethyl)piperidine
• 别名: 2-(5-methylisoxazol-3-yl)-1-(2-phenylethyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.8858365
• LogD (pH = 7.4): 2.6552324
• Log P: 3.635678
• 摩尔折射率: 81.9251 cm^3
• 极化性: 31.28521 Å^3
• 极化表面积: 29.27 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: 3
• 质子供体: 0
• Log P: 3.07
• LOG S: -2.79
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 4