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

• ChemBase编号: 447660
• 分子式: C23H25F2N3O
• 平均质量: 397.4609064
• 单一同位素质量: 397.19656888
• SMILES: c1(c(C2CN(Cc3cc(c(cc3)OC)C)CCC2)[nH]nc1)c1c(F)cccc1F
• Canonical SMILES: COc1ccc(cc1C)CN1CCCC(C1)c1[nH]ncc1c1c(F)cccc1F
• InChI: InChI=1S/C23H25F2N3O/c1-15-11-16(8-9-21(15)29-2)13-28-10-4-5-17(14-28)23-18(12-26-27-23)22-19(24)6-3-7-20(22)25/h3,6-9,11-12,17H,4-5,10,13-14H2,1-2H3,(H,26,27)
• InChIKey: HQSSKEJSKVZLNF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.24605
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3946319
• LogD (pH = 7.4): 2.9145484
• Log P: 4.661999
• 摩尔折射率: 112.0028 cm^3
• 极化性: 43.035862 Å^3
• 极化表面积: 41.15 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: 3
• 质子供体: 1
• Log P: 4.94
• LOG S: -5.78
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 4