1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-3-[4-(2,4-difluorophenyl)-1H-pyrazol-5-yl]piperidine

• ChemBase编号: 362391
• 分子式: C22H20ClF2N3O2
• 平均质量: 431.8629064
• 单一同位素质量: 431.12121102
• SMILES: c1(c(C2CN(Cc3c(cc4c(c3)OCO4)Cl)CCC2)[nH]nc1)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1cn[nH]c1C1CCCN(C1)Cc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C22H20ClF2N3O2/c23-18-8-21-20(29-12-30-21)6-14(18)11-28-5-1-2-13(10-28)22-17(9-26-27-22)16-4-3-15(24)7-19(16)25/h3-4,6-9,13H,1-2,5,10-12H2,(H,26,27)
• InChIKey: NSGANBICGBUAJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-3-[4-(2,4-difluorophenyl)-1H-pyrazol-5-yl]piperidine
• IUPAC传统名: 1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-3-[4-(2,4-difluorophenyl)-2H-pyrazol-3-yl]piperidine
• 别名: 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-[4-(2,4-difluorophenyl)-1H-pyrazol-5-yl]piperidine

理论计算性质

JChem

• Acid pKa: 13.453891
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0583243
• LogD (pH = 7.4): 3.8234522
• Log P: 4.5335274
• 摩尔折射率: 111.0701 cm^3
• 极化性: 43.12814 Å^3
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.88
• LOG S: -5.34
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 4