N-[(1-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)methyl]acetamide

• ChemBase编号: 535207
• 分子式: C25H28F2N4O
• 平均质量: 438.5128264
• 单一同位素质量: 438.22311798
• SMILES: n1(nc(c(c1)CN1CC(CNC(=O)C)CCC1)c1c(C)cccc1)c1c(cc(cc1)F)F
• Canonical SMILES: CC(=O)NCC1CCCN(C1)Cc1cn(nc1c1ccccc1C)c1ccc(cc1F)F
• InChI: InChI=1S/C25H28F2N4O/c1-17-6-3-4-8-22(17)25-20(15-30-11-5-7-19(14-30)13-28-18(2)32)16-31(29-25)24-10-9-21(26)12-23(24)27/h3-4,6,8-10,12,16,19H,5,7,11,13-15H2,1-2H3,(H,28,32)
• InChIKey: UXCJMPUKUUYIJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)methyl]acetamide
• IUPAC传统名: N-[(1-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl}piperidin-3-yl)methyl]acetamide
• 别名: N-[(1-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-3-piperidinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.629423
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3142487
• LogD (pH = 7.4): 3.008493
• Log P: 4.364544
• 摩尔折射率: 122.7454 cm^3
• 极化性: 47.99653 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 3.99
• LOG S: -5.35
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6