methyl 5-{3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}-5-oxopentanoate

• ChemBase编号: 624233
• 分子式: C20H29NO3
• 平均质量: 331.44916
• 单一同位素质量: 331.21474379
• SMILES: N1(C(=O)CCCC(=O)OC)CC(CCc2c(C)cccc2)CCC1
• Canonical SMILES: COC(=O)CCCC(=O)N1CCCC(C1)CCc1ccccc1C
• InChI: InChI=1S/C20H29NO3/c1-16-7-3-4-9-18(16)13-12-17-8-6-14-21(15-17)19(22)10-5-11-20(23)24-2/h3-4,7,9,17H,5-6,8,10-15H2,1-2H3
• InChIKey: TXWSEOGXXWSFMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5840907
• LogD (pH = 7.4): 3.584091
• Log P: 3.584091
• 摩尔折射率: 95.4745 cm^3
• 极化性: 37.19943 Å^3
• 极化表面积: 46.61 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: 3
• 质子供体: 0
• Log P: 3.92
• LOG S: -4.63
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 7