N-{[1-(6-ethyl-5-fluoropyrimidin-4-yl)piperidin-3-yl]methyl}-2-(4-methoxyphenyl)acetamide

• ChemBase编号: 699166
• 分子式: C21H27FN4O2
• 平均质量: 386.4630832
• 单一同位素质量: 386.21180434
• SMILES: c1(N2CC(CNC(=O)Cc3ccc(cc3)OC)CCC2)c(c(ncn1)CC)F
• Canonical SMILES: CCc1ncnc(c1F)N1CCCC(C1)CNC(=O)Cc1ccc(cc1)OC
• InChI: InChI=1S/C21H27FN4O2/c1-3-18-20(22)21(25-14-24-18)26-10-4-5-16(13-26)12-23-19(27)11-15-6-8-17(28-2)9-7-15/h6-9,14,16H,3-5,10-13H2,1-2H3,(H,23,27)
• InChIKey: GUVZFCSJXSNOIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(6-ethyl-5-fluoropyrimidin-4-yl)piperidin-3-yl]methyl}-2-(4-methoxyphenyl)acetamide
• IUPAC传统名: N-{[1-(6-ethyl-5-fluoropyrimidin-4-yl)piperidin-3-yl]methyl}-2-(4-methoxyphenyl)acetamide
• 别名: N-{[1-(6-ethyl-5-fluoropyrimidin-4-yl)piperidin-3-yl]methyl}-2-(4-methoxyphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.745144
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.891955
• LogD (pH = 7.4): 2.9351156
• Log P: 2.9356952
• 摩尔折射率: 107.6291 cm^3
• 极化性: 40.28499 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: 2.69
• LOG S: -4.32
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7