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

• ChemBase编号: 582121
• 分子式: C19H27NO4
• 平均质量: 333.42198
• 单一同位素质量: 333.19400835
• SMILES: N1(C(=O)CCC(=O)OC)CC(CCc2ccc(cc2)OC)CCC1
• Canonical SMILES: COC(=O)CCC(=O)N1CCCC(C1)CCc1ccc(cc1)OC
• InChI: InChI=1S/C19H27NO4/c1-23-17-9-7-15(8-10-17)5-6-16-4-3-13-20(14-16)18(21)11-12-19(22)24-2/h7-10,16H,3-6,11-14H2,1-2H3
• InChIKey: MUMMWILEUJRHIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4684296
• LogD (pH = 7.4): 2.4684296
• Log P: 2.4684296
• 摩尔折射率: 92.2955 cm^3
• 极化性: 36.118206 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.17
• LOG S: -3.61
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 6