1-[5-(methoxymethyl)furan-2-carbonyl]-3-[2-(2-methylphenyl)ethyl]piperidine

• ChemBase编号: 494297
• 分子式: C21H27NO3
• 平均质量: 341.44398
• 单一同位素质量: 341.19909373
• SMILES: c1(C(=O)N2CC(CCc3c(C)cccc3)CCC2)oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCCC(C1)CCc1ccccc1C
• InChI: InChI=1S/C21H27NO3/c1-16-6-3-4-8-18(16)10-9-17-7-5-13-22(14-17)21(23)20-12-11-19(25-20)15-24-2/h3-4,6,8,11-12,17H,5,7,9-10,13-15H2,1-2H3
• InChIKey: SPLHQQDIEZKLDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(methoxymethyl)furan-2-carbonyl]-3-[2-(2-methylphenyl)ethyl]piperidine
• IUPAC传统名: 1-[5-(methoxymethyl)furan-2-carbonyl]-3-[2-(2-methylphenyl)ethyl]piperidine
• 别名: 1-[5-(methoxymethyl)-2-furoyl]-3-[2-(2-methylphenyl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.8789644
• LogD (pH = 7.4): 3.8789644
• Log P: 3.8789644
• 摩尔折射率: 99.7171 cm^3
• 极化性: 37.845154 Å^3
• 极化表面积: 42.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.67
• LOG S: -3.9
• 极化表面积: 42.68 Å^2
• 可自由旋转的化学键: 5