1-{3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}-4-methylpentane-1,2-dione

• ChemBase编号: 401939
• 分子式: C19H26FNO3
• 平均质量: 335.4130432
• 单一同位素质量: 335.18967192
• SMILES: N1(C(=O)C(=O)CC(C)C)CC(Cc2c(F)cccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)C(=O)CC(C)C)Cc1ccccc1F
• InChI: InChI=1S/C19H26FNO3/c1-14(2)10-17(23)18(24)21-9-5-8-19(12-21,13-22)11-15-6-3-4-7-16(15)20/h3-4,6-7,14,22H,5,8-13H2,1-2H3
• InChIKey: SILQSVJUSSQWTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}-4-methylpentane-1,2-dione
• IUPAC传统名: 1-{3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}-4-methylpentane-1,2-dione
• 别名: 1-[3-(2-fluorobenzyl)-3-(hydroxymethyl)-1-piperidinyl]-4-methyl-1-oxo-2-pentanone

理论计算性质

JChem

• Acid pKa: 15.059472
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1720502
• LogD (pH = 7.4): 3.1720502
• Log P: 3.1720502
• 摩尔折射率: 91.0806 cm^3
• 极化性: 35.11703 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.14
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 5