1-[4-(3-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-2,2-difluorobutan-1-one

• ChemBase编号: 484110
• 分子式: C19H23F2N3O
• 平均质量: 347.4022264
• 单一同位素质量: 347.18091881
• SMILES: C(=O)(N1CCC(c2[nH]nc(c2)Cc2ccccc2)CC1)C(F)(F)CC
• Canonical SMILES: CCC(C(=O)N1CCC(CC1)c1[nH]nc(c1)Cc1ccccc1)(F)F
• InChI: InChI=1S/C19H23F2N3O/c1-2-19(20,21)18(25)24-10-8-15(9-11-24)17-13-16(22-23-17)12-14-6-4-3-5-7-14/h3-7,13,15H,2,8-12H2,1H3,(H,22,23)
• InChIKey: GXYQBUUPNCYWDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-2,2-difluorobutan-1-one
• IUPAC传统名: 1-[4-(5-benzyl-2H-pyrazol-3-yl)piperidin-1-yl]-2,2-difluorobutan-1-one
• 别名: 4-(3-benzyl-1H-pyrazol-5-yl)-1-(2,2-difluorobutanoyl)piperidine

理论计算性质

JChem

• Acid pKa: 14.582343
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3282187
• LogD (pH = 7.4): 3.3286922
• Log P: 3.3286984
• 摩尔折射率: 93.6113 cm^3
• 极化性: 34.97168 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 3.75
• LOG S: -4.94
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5