3-(2-chlorophenyl)-1-{3-[4-(3,4-difluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 345129
• 分子式: C23H22ClF2N3O
• 平均质量: 429.8900864
• 单一同位素质量: 429.14194646
• SMILES: c1(c(C2CN(C(=O)CCc3c(Cl)cccc3)CCC2)[nH]nc1)c1cc(c(cc1)F)F
• Canonical SMILES: O=C(N1CCCC(C1)c1[nH]ncc1c1ccc(c(c1)F)F)CCc1ccccc1Cl
• InChI: InChI=1S/C23H22ClF2N3O/c24-19-6-2-1-4-15(19)8-10-22(30)29-11-3-5-17(14-29)23-18(13-27-28-23)16-7-9-20(25)21(26)12-16/h1-2,4,6-7,9,12-13,17H,3,5,8,10-11,14H2,(H,27,28)
• InChIKey: FOXZZGKWNHFGAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chlorophenyl)-1-{3-[4-(3,4-difluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(2-chlorophenyl)-1-{3-[4-(3,4-difluorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl}propan-1-one
• 别名: 1-[3-(2-chlorophenyl)propanoyl]-3-[4-(3,4-difluorophenyl)-1H-pyrazol-5-yl]piperidine

理论计算性质

JChem

• Acid pKa: 14.085123
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.691558
• LogD (pH = 7.4): 4.6916227
• Log P: 4.6916237
• 摩尔折射率: 114.2847 cm^3
• 极化性: 44.07413 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: 4.08
• LOG S: -7.29
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5