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

• ChemBase编号: 719295
• 分子式: C18H24FNO3
• 平均质量: 321.3864632
• 单一同位素质量: 321.17402185
• SMILES: N1(C(=O)CCC(=O)OC)CC(CCc2c(F)cccc2)CCC1
• Canonical SMILES: COC(=O)CCC(=O)N1CCCC(C1)CCc1ccccc1F
• InChI: InChI=1S/C18H24FNO3/c1-23-18(22)11-10-17(21)20-12-4-5-14(13-20)8-9-15-6-2-3-7-16(15)19/h2-3,6-7,14H,4-5,8-13H2,1H3
• InChIKey: XBYACMSCMQTUCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}-4-oxobutanoate
• IUPAC传统名: methyl 4-{3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}-4-oxobutanoate
• 别名: methyl 4-{3-[2-(2-fluorophenyl)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): 2.7688026
• LogD (pH = 7.4): 2.768803
• Log P: 2.768803
• 摩尔折射率: 86.0487 cm^3
• 极化性: 33.281548 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: 3.39
• LOG S: -4.04
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 6