methyl 4-{3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}-4-oxobutanoate

• ChemBase编号: 659157
• 分子式: C19H27NO3
• 平均质量: 317.42258
• 单一同位素质量: 317.19909373
• SMILES: N1(C(=O)CCC(=O)OC)CC(CCc2c(C)cccc2)CCC1
• Canonical SMILES: COC(=O)CCC(=O)N1CCCC(C1)CCc1ccccc1C
• InChI: InChI=1S/C19H27NO3/c1-15-6-3-4-8-17(15)10-9-16-7-5-13-20(14-16)18(21)11-12-19(22)23-2/h3-4,6,8,16H,5,7,9-14H2,1-2H3
• InChIKey: APUKWRQVEXKBHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.139522
• LogD (pH = 7.4): 3.1395223
• Log P: 3.1395223
• 摩尔折射率: 90.8735 cm^3
• 极化性: 35.358 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.7
• LOG S: -4.08
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 6