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

• ChemBase编号: 863272
• 分子式: C23H23F2N3O
• 平均质量: 395.4450264
• 单一同位素质量: 395.18091881
• SMILES: c1(c(C2CN(Cc3cc4c(OCC4)cc3)CCC2)[nH]nc1)c1c(F)cccc1F
• Canonical SMILES: Fc1cccc(c1c1cn[nH]c1C1CCCN(C1)Cc1ccc2c(c1)CCO2)F
• InChI: InChI=1S/C23H23F2N3O/c24-19-4-1-5-20(25)22(19)18-12-26-27-23(18)17-3-2-9-28(14-17)13-15-6-7-21-16(11-15)8-10-29-21/h1,4-7,11-12,17H,2-3,8-10,13-14H2,(H,26,27)
• InChIKey: NUFRHQUOJBDQHD-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-benzofuran-5-ylmethyl)piperidine
• IUPAC传统名: 3-[4-(2,6-difluorophenyl)-2H-pyrazol-3-yl]-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidine
• 别名: 3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidine

理论计算性质

JChem

• Acid pKa: 11.245417
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.95985264
• LogD (pH = 7.4): 2.5257359
• Log P: 4.1884665
• 摩尔折射率: 110.2712 cm^3
• 极化性: 42.306484 Å^3
• 极化表面积: 41.15 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: 3
• 质子供体: 1
• Log P: 4.58
• LOG S: -5.58
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 4