1-{[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-(methoxymethyl)piperidine

• ChemBase编号: 817445
• 分子式: C23H28FN3OS
• 平均质量: 413.5513232
• 单一同位素质量: 413.19371175
• SMILES: n1(nc(c(c1)CN1CC(COC)CCC1)c1c(sc(c1)C)C)c1c(F)cccc1
• Canonical SMILES: COCC1CCCN(C1)Cc1cn(nc1c1cc(sc1C)C)c1ccccc1F
• InChI: InChI=1S/C23H28FN3OS/c1-16-11-20(17(2)29-16)23-19(13-26-10-6-7-18(12-26)15-28-3)14-27(25-23)22-9-5-4-8-21(22)24/h4-5,8-9,11,14,18H,6-7,10,12-13,15H2,1-3H3
• InChIKey: XTLLGDTWEXVZSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-(methoxymethyl)piperidine
• IUPAC传统名: 1-{[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl}-3-(methoxymethyl)piperidine
• 别名: 1-{[3-(2,5-dimethyl-3-thienyl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-(methoxymethyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5834863
• LogD (pH = 7.4): 4.234039
• Log P: 5.7117457
• 摩尔折射率: 118.3561 cm^3
• 极化性: 46.413555 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.83
• LOG S: -5.87
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5