1-(furan-2-carbonyl)-3-[2-(2-methylphenyl)ethyl]piperidine

• ChemBase编号: 709848
• 分子式: C19H23NO2
• 平均质量: 297.39142
• 单一同位素质量: 297.17287898
• SMILES: N1(C(=O)c2occc2)CC(CCc2c(C)cccc2)CCC1
• Canonical SMILES: O=C(c1ccco1)N1CCCC(C1)CCc1ccccc1C
• InChI: InChI=1S/C19H23NO2/c1-15-6-2-3-8-17(15)11-10-16-7-4-12-20(14-16)19(21)18-9-5-13-22-18/h2-3,5-6,8-9,13,16H,4,7,10-12,14H2,1H3
• InChIKey: CDWQMKYQVMZUAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-carbonyl)-3-[2-(2-methylphenyl)ethyl]piperidine
• IUPAC传统名: 1-(furan-2-carbonyl)-3-[2-(2-methylphenyl)ethyl]piperidine
• 别名: 1-(2-furoyl)-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): 4.0831866
• LogD (pH = 7.4): 4.0831866
• Log P: 4.0831866
• 摩尔折射率: 88.2725 cm^3
• 极化性: 33.475433 Å^3
• 极化表面积: 33.45 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: 2
• 质子供体: 0
• Log P: 3.89
• LOG S: -4.56
• 极化表面积: 33.45 Å^2
• 可自由旋转的化学键: 4