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

• ChemBase编号: 537890
• 分子式: C25H29FN4O
• 平均质量: 420.5223632
• 单一同位素质量: 420.23253979
• SMILES: c1(c(nn(c1)c1ccc(cc1)C)c1ccc(cc1)F)CN1CC(CNC(=O)C)CCC1
• Canonical SMILES: CC(=O)NCC1CCCN(C1)Cc1cn(nc1c1ccc(cc1)F)c1ccc(cc1)C
• InChI: InChI=1S/C25H29FN4O/c1-18-5-11-24(12-6-18)30-17-22(25(28-30)21-7-9-23(26)10-8-21)16-29-13-3-4-20(15-29)14-27-19(2)31/h5-12,17,20H,3-4,13-16H2,1-2H3,(H,27,31)
• InChIKey: NDLFSCBWJCBHOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.691427
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1661303
• LogD (pH = 7.4): 2.857798
• Log P: 4.221842
• 摩尔折射率: 122.529 cm^3
• 极化性: 48.360798 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: 3.92
• LOG S: -5.55
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6