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

• ChemBase编号: 446647
• 分子式: C23H26FN3O2
• 平均质量: 395.4698432
• 单一同位素质量: 395.20090531
• SMILES: c1(c(C2CN(Cc3c(cc(cc3)OC)OC)CCC2)[nH]nc1)c1cc(F)ccc1
• Canonical SMILES: COc1cc(OC)ccc1CN1CCCC(C1)c1[nH]ncc1c1cccc(c1)F
• InChI: InChI=1S/C23H26FN3O2/c1-28-20-9-8-17(22(12-20)29-2)14-27-10-4-6-18(15-27)23-21(13-25-26-23)16-5-3-7-19(24)11-16/h3,5,7-9,11-13,18H,4,6,10,14-15H2,1-2H3,(H,25,26)
• InChIKey: PTZAOSRQMFCTFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.291172
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8124387
• LogD (pH = 7.4): 2.513407
• Log P: 3.8482046
• 摩尔折射率: 113.2084 cm^3
• 极化性: 44.129303 Å^3
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.38
• LOG S: -5.08
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 4