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

• ChemBase编号: 350441
• 分子式: C23H23F2N3O2
• 平均质量: 411.4444264
• 单一同位素质量: 411.17583343
• SMILES: c1(C(=O)N2CC(Cc3c(cc(cc3)F)F)(CO)CCC2)cc(n[nH]1)c1ccccc1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1[nH]nc(c1)c1ccccc1)Cc1ccc(cc1F)F
• InChI: InChI=1S/C23H23F2N3O2/c24-18-8-7-17(19(25)11-18)13-23(15-29)9-4-10-28(14-23)22(30)21-12-20(26-27-21)16-5-2-1-3-6-16/h1-3,5-8,11-12,29H,4,9-10,13-15H2,(H,26,27)
• InChIKey: AAZJATQPSYZFEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.376492
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.704769
• LogD (pH = 7.4): 3.7003956
• Log P: 3.7048442
• 摩尔折射率: 111.1741 cm^3
• 极化性: 42.6189 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.39
• LOG S: -5.64
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 5