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

• ChemBase编号: 365771
• 分子式: C22H23F2N3O
• 平均质量: 383.4343264
• 单一同位素质量: 383.18091881
• SMILES: c1(c(C2CN(Cc3ccc(cc3)OC)CCC2)[nH]nc1)c1c(cc(cc1)F)F
• Canonical SMILES: COc1ccc(cc1)CN1CCCC(C1)c1[nH]ncc1c1ccc(cc1F)F
• InChI: InChI=1S/C22H23F2N3O/c1-28-18-7-4-15(5-8-18)13-27-10-2-3-16(14-27)22-20(12-25-26-22)19-9-6-17(23)11-21(19)24/h4-9,11-12,16H,2-3,10,13-14H2,1H3,(H,25,26)
• InChIKey: BHWAIPHVDDWOME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.453909
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8966594
• LogD (pH = 7.4): 2.4361436
• Log P: 4.1485777
• 摩尔折射率: 106.9616 cm^3
• 极化性: 41.26311 Å^3
• 极化表面积: 41.15 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: 3
• 质子供体: 1
• Log P: 4.44
• LOG S: -5.17
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 4