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

• ChemBase编号: 824770
• 分子式: C19H26FNO3
• 平均质量: 335.4130432
• 单一同位素质量: 335.18967192
• SMILES: N1(C(=O)CCCC(=O)OC)CC(CCc2c(F)cccc2)CCC1
• Canonical SMILES: COC(=O)CCCC(=O)N1CCCC(C1)CCc1ccccc1F
• InChI: InChI=1S/C19H26FNO3/c1-24-19(23)10-4-9-18(22)21-13-5-6-15(14-21)11-12-16-7-2-3-8-17(16)20/h2-3,7-8,15H,4-6,9-14H2,1H3
• InChIKey: QKTFNUJONKBGHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}-5-oxopentanoate
• IUPAC传统名: methyl 5-{3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}-5-oxopentanoate
• 别名: methyl 5-{3-[2-(2-fluorophenyl)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): 3.2133713
• LogD (pH = 7.4): 3.2133715
• Log P: 3.2133715
• 摩尔折射率: 90.6497 cm^3
• 极化性: 35.11598 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: 3.62
• LOG S: -4.54
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 7