3-(1-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)-N-(2-fluorophenyl)propanamide

• ChemBase编号: 650688
• 分子式: C26H31FN4O
• 平均质量: 434.5489432
• 单一同位素质量: 434.24818985
• SMILES: n1(nc(cc1C)C)c1cc(CN2CC(CCC(=O)Nc3c(F)cccc3)CCC2)ccc1
• Canonical SMILES: O=C(Nc1ccccc1F)CCC1CCCN(C1)Cc1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C26H31FN4O/c1-19-15-20(2)31(29-19)23-9-5-7-22(16-23)18-30-14-6-8-21(17-30)12-13-26(32)28-25-11-4-3-10-24(25)27/h3-5,7,9-11,15-16,21H,6,8,12-14,17-18H2,1-2H3,(H,28,32)
• InChIKey: RMTLLXIHIDOLOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)-N-(2-fluorophenyl)propanamide
• IUPAC传统名: 3-(1-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}piperidin-3-yl)-N-(2-fluorophenyl)propanamide
• 别名: 3-{1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-3-piperidinyl}-N-(2-fluorophenyl)propanamide

理论计算性质

JChem

• Acid pKa: 11.9749155
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4721473
• LogD (pH = 7.4): 3.0484185
• Log P: 4.692631
• 摩尔折射率: 128.6783 cm^3
• 极化性: 48.741245 Å^3
• 极化表面积: 50.16 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: 4.55
• LOG S: -6.83
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7