1-cyclobutanecarbonyl-3-[2-(2-methylphenyl)ethyl]piperidine

• ChemBase编号: 745306
• 分子式: C19H27NO
• 平均质量: 285.42378
• 单一同位素质量: 285.20926449
• SMILES: N1(C(=O)C2CCC2)CC(CCc2c(C)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1ccccc1C)C1CCC1
• InChI: InChI=1S/C19H27NO/c1-15-6-2-3-8-17(15)12-11-16-7-5-13-20(14-16)19(21)18-9-4-10-18/h2-3,6,8,16,18H,4-5,7,9-14H2,1H3
• InChIKey: LPTNWLSBLJQIAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclobutanecarbonyl-3-[2-(2-methylphenyl)ethyl]piperidine
• IUPAC传统名: 1-cyclobutanecarbonyl-3-[2-(2-methylphenyl)ethyl]piperidine
• 别名: 1-(cyclobutylcarbonyl)-3-[2-(2-methylphenyl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.39313
• LogD (pH = 7.4): 4.3931303
• Log P: 4.3931303
• 摩尔折射率: 87.2113 cm^3
• 极化性: 33.884224 Å^3
• 极化表面积: 20.31 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: 1
• 质子供体: 0
• Log P: 3.81
• LOG S: -4.43
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 4