5-methoxy-2-({3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}methyl)-4H-pyran-4-one

• ChemBase编号: 593505
• 分子式: C21H27NO3
• 平均质量: 341.44398
• 单一同位素质量: 341.19909373
• SMILES: c1c(=O)c(coc1CN1CC(CCc2c(C)cccc2)CCC1)OC
• Canonical SMILES: COc1coc(cc1=O)CN1CCCC(C1)CCc1ccccc1C
• InChI: InChI=1S/C21H27NO3/c1-16-6-3-4-8-18(16)10-9-17-7-5-11-22(13-17)14-19-12-20(23)21(24-2)15-25-19/h3-4,6,8,12,15,17H,5,7,9-11,13-14H2,1-2H3
• InChIKey: KSNASBLXUXOQLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-2-({3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}methyl)-4H-pyran-4-one
• IUPAC传统名: 5-methoxy-2-({3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}methyl)pyran-4-one
• 别名: 5-methoxy-2-({3-[2-(2-methylphenyl)ethyl]-1-piperidinyl}methyl)-4H-pyran-4-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0121174
• LogD (pH = 7.4): 3.6769588
• Log P: 4.0727935
• 摩尔折射率: 102.6955 cm^3
• 极化性: 38.84472 Å^3
• 极化表面积: 38.77 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: 4
• 质子供体: 0
• Log P: 4.28
• LOG S: -4.34
• 极化表面积: 42.68 Å^2
• 可自由旋转的化学键: 6