N-[(1-{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}piperidin-3-yl)methyl]acetamide

• ChemBase编号: 644873
• 分子式: C25H29FN4O2
• 平均质量: 436.5217632
• 单一同位素质量: 436.22745441
• SMILES: c1(c(nn(c1)c1ccccc1)c1c(cc(cc1)OC)F)CN1CC(CNC(=O)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)F)c1nn(cc1CN1CCCC(C1)CNC(=O)C)c1ccccc1
• InChI: InChI=1S/C25H29FN4O2/c1-18(31)27-14-19-7-6-12-29(15-19)16-20-17-30(21-8-4-3-5-9-21)28-25(20)23-11-10-22(32-2)13-24(23)26/h3-5,8-11,13,17,19H,6-7,12,14-16H2,1-2H3,(H,27,31)
• InChIKey: QJROJJYKNFZCEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}piperidin-3-yl)methyl]acetamide
• IUPAC传统名: N-[(1-{[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}piperidin-3-yl)methyl]acetamide
• 别名: N-[(1-{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-3-piperidinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.336994
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.77204627
• LogD (pH = 7.4): 2.538582
• Log P: 3.5507493
• 摩尔折射率: 123.951 cm^3
• 极化性: 49.106983 Å^3
• 极化表面积: 59.39 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: 5
• 质子供体: 1
• Log P: 3.47
• LOG S: -4.72
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6