N-({1-[(3-fluoro-2,4-dimethylphenyl)methyl]piperidin-4-yl}methyl)-2-hydroxyacetamide

• ChemBase编号: 574184
• 分子式: C17H25FN2O2
• 平均质量: 308.3910032
• 单一同位素质量: 308.19000627
• SMILES: c1(c(c(ccc1CN1CCC(CNC(=O)CO)CC1)C)F)C
• Canonical SMILES: OCC(=O)NCC1CCN(CC1)Cc1ccc(c(c1C)F)C
• InChI: InChI=1S/C17H25FN2O2/c1-12-3-4-15(13(2)17(12)18)10-20-7-5-14(6-8-20)9-19-16(22)11-21/h3-4,14,21H,5-11H2,1-2H3,(H,19,22)
• InChIKey: QFWBZNRXPNMVNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3-fluoro-2,4-dimethylphenyl)methyl]piperidin-4-yl}methyl)-2-hydroxyacetamide
• IUPAC传统名: N-({1-[(3-fluoro-2,4-dimethylphenyl)methyl]piperidin-4-yl}methyl)-2-hydroxyacetamide
• 别名: N-{[1-(3-fluoro-2,4-dimethylbenzyl)piperidin-4-yl]methyl}-2-hydroxyacetamide

理论计算性质

JChem

• Acid pKa: 13.62355
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.151213
• LogD (pH = 7.4): 0.5924394
• Log P: 1.7575644
• 摩尔折射率: 86.2453 cm^3
• 极化性: 32.723404 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.89
• LOG S: -3.06
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5