methyl 5-{3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}-5-oxopentanoate

• ChemBase编号: 551471
• 分子式: C19H25F2NO3
• 平均质量: 353.4035064
• 单一同位素质量: 353.18025011
• SMILES: N1(C(=O)CCCC(=O)OC)CC(CCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: COC(=O)CCCC(=O)N1CCCC(C1)CCc1ccc(c(c1)F)F
• InChI: InChI=1S/C19H25F2NO3/c1-25-19(24)6-2-5-18(23)22-11-3-4-15(13-22)8-7-14-9-10-16(20)17(21)12-14/h9-10,12,15H,2-8,11,13H2,1H3
• InChIKey: PULXMRJPIDHRBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}-5-oxopentanoate
• IUPAC传统名: methyl 5-{3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}-5-oxopentanoate
• 别名: methyl 5-{3-[2-(3,4-difluorophenyl)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): 3.3560731
• LogD (pH = 7.4): 3.3560734
• Log P: 3.3560734
• 摩尔折射率: 90.8661 cm^3
• 极化性: 34.840336 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: 3.69
• LOG S: -4.99
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 7