3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidine

• ChemBase编号: 551532
• 分子式: C23H23F2N3O2
• 平均质量: 411.4444264
• 单一同位素质量: 411.17583343
• SMILES: c1(c(C2CN(Cc3cc4c(OCCO4)cc3)CCC2)[nH]nc1)c1c(F)cccc1F
• Canonical SMILES: Fc1cccc(c1c1cn[nH]c1C1CCCN(C1)Cc1ccc2c(c1)OCCO2)F
• InChI: InChI=1S/C23H23F2N3O2/c24-18-4-1-5-19(25)22(18)17-12-26-27-23(17)16-3-2-8-28(14-16)13-15-6-7-20-21(11-15)30-10-9-29-20/h1,4-7,11-12,16H,2-3,8-10,13-14H2,(H,26,27)
• InChIKey: OYDXHJLIOKNNFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.243846
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7890022
• LogD (pH = 7.4): 2.492238
• Log P: 3.8193817
• 摩尔折射率: 111.4558 cm^3
• 极化性: 43.073586 Å^3
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.45
• LOG S: -5.34
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 4