4-fluoro-N-({1-[2-(4-hydroxy-2,6-dimethylpyrimidin-5-yl)acetyl]piperidin-3-yl}methyl)benzamide

• ChemBase编号: 407295
• 分子式: C21H25FN4O3
• 平均质量: 400.4466032
• 单一同位素质量: 400.1910689
• SMILES: c1(c(nc(nc1C)C)O)CC(=O)N1CC(CNC(=O)c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCC1CCCN(C1)C(=O)Cc1c(C)nc(nc1O)C
• InChI: InChI=1S/C21H25FN4O3/c1-13-18(21(29)25-14(2)24-13)10-19(27)26-9-3-4-15(12-26)11-23-20(28)16-5-7-17(22)8-6-16/h5-8,15H,3-4,9-12H2,1-2H3,(H,23,28)(H,24,25,29)
• InChIKey: QFSNBAXMZNZRHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-N-({1-[2-(4-hydroxy-2,6-dimethylpyrimidin-5-yl)acetyl]piperidin-3-yl}methyl)benzamide
• IUPAC传统名: 4-fluoro-N-({1-[2-(4-hydroxy-2,6-dimethylpyrimidin-5-yl)acetyl]piperidin-3-yl}methyl)benzamide
• 别名: 4-fluoro-N-({1-[(4-hydroxy-2,6-dimethyl-5-pyrimidinyl)acetyl]-3-piperidinyl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 12.04623
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8895038
• LogD (pH = 7.4): 1.8895544
• Log P: 1.8895648
• 摩尔折射率: 107.5875 cm^3
• 极化性: 40.042515 Å^3
• 极化表面积: 95.42 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: 5
• 质子供体: 2
• Log P: 3.29
• LOG S: -5.1
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 5