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

• ChemBase编号: 665628
• 分子式: C18H23F2NO3
• 平均质量: 339.3769264
• 单一同位素质量: 339.16460004
• SMILES: N1(C(=O)CCC(=O)OC)CC(CCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: COC(=O)CCC(=O)N1CCCC(C1)CCc1ccc(c(c1)F)F
• InChI: InChI=1S/C18H23F2NO3/c1-24-18(23)9-8-17(22)21-10-2-3-14(12-21)5-4-13-6-7-15(19)16(20)11-13/h6-7,11,14H,2-5,8-10,12H2,1H3
• InChIKey: HDUGRHQHNGNFAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}-4-oxobutanoate
• IUPAC传统名: methyl 4-{3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}-4-oxobutanoate
• 别名: methyl 4-{3-[2-(3,4-difluorophenyl)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): 2.9115045
• LogD (pH = 7.4): 2.9115047
• Log P: 2.9115047
• 摩尔折射率: 86.2651 cm^3
• 极化性: 33.01419 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: 3.46
• LOG S: -4.55
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 6