{3-[(2,4-difluorophenyl)methyl]-1-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)piperidin-3-yl}methanol

• ChemBase编号: 555014
• 分子式: C21H27F2N3O2
• 平均质量: 391.4547864
• 单一同位素质量: 391.20713356
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1CC(Cc2c(cc(cc2)F)F)(CO)CCC1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1CCCC(C1)(CO)Cc1ccc(cc1F)F)C
• InChI: InChI=1S/C21H27F2N3O2/c1-3-5-17-11-19(25(2)24-17)20(28)26-9-4-8-21(13-26,14-27)12-15-6-7-16(22)10-18(15)23/h6-7,10-11,27H,3-5,8-9,12-14H2,1-2H3
• InChIKey: WWYMOJXPQSCAFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(2,4-difluorophenyl)methyl]-1-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)piperidin-3-yl}methanol
• IUPAC传统名: {3-[(2,4-difluorophenyl)methyl]-1-(2-methyl-5-propylpyrazole-3-carbonyl)piperidin-3-yl}methanol
• 别名: {3-(2,4-difluorobenzyl)-1-[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.059474
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0718298
• LogD (pH = 7.4): 3.0719182
• Log P: 3.0719192
• 摩尔折射率: 115.4453 cm^3
• 极化性: 38.952652 Å^3
• 极化表面积: 58.36 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: 2.51
• LOG S: -5.43
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4