{[1-(2-fluorophenyl)-3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl)[(1-methylpiperidin-3-yl)methyl]amine

• ChemBase编号: 854366
• 分子式: C25H31FN4O
• 平均质量: 422.5382432
• 单一同位素质量: 422.24818985
• SMILES: n1(nc(c(c1)CN(CC1CN(CCC1)C)C)c1ccc(cc1)OC)c1c(F)cccc1
• Canonical SMILES: COc1ccc(cc1)c1nn(cc1CN(CC1CCCN(C1)C)C)c1ccccc1F
• InChI: InChI=1S/C25H31FN4O/c1-28-14-6-7-19(15-28)16-29(2)17-21-18-30(24-9-5-4-8-23(24)26)27-25(21)20-10-12-22(31-3)13-11-20/h4-5,8-13,18-19H,6-7,14-17H2,1-3H3
• InChIKey: CMXPLLKRJSRDNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2-fluorophenyl)-3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl)[(1-methylpiperidin-3-yl)methyl]amine
• IUPAC传统名: {[1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methyl}(methyl)[(1-methylpiperidin-3-yl)methyl]amine
• 别名: 1-[1-(2-fluorophenyl)-3-(4-methoxyphenyl)-1H-pyrazol-4-yl]-N-methyl-N-[(1-methyl-3-piperidinyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8451028
• LogD (pH = 7.4): 1.8202411
• Log P: 4.547531
• 摩尔折射率: 124.5765 cm^3
• 极化性: 49.456703 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.64
• LOG S: -3.64
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 6