4-[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-1-(4-fluorophenyl)butan-1-one

• ChemBase编号: 463569
• 分子式: C18H26FNO2
• 平均质量: 307.4029432
• 单一同位素质量: 307.1947573
• SMILES: N1(CC(CO)(CCC1)CC)CCCC(=O)c1ccc(cc1)F
• Canonical SMILES: CCC1(CO)CCCN(C1)CCCC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C18H26FNO2/c1-2-18(14-21)10-4-12-20(13-18)11-3-5-17(22)15-6-8-16(19)9-7-15/h6-9,21H,2-5,10-14H2,1H3
• InChIKey: LMLYOYFLTKBQRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
• IUPAC传统名: 4-[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
• 别名: 4-[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-1-(4-fluorophenyl)butan-1-one

理论计算性质

JChem

• Acid pKa: 15.051652
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.15395068
• LogD (pH = 7.4): 1.5608163
• Log P: 2.847905
• 摩尔折射率: 86.948 cm^3
• 极化性: 33.547504 Å^3
• 极化表面积: 40.54 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: 1
• Log P: 2.79
• LOG S: -2.82
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 7