N-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-N,1-dimethylpiperidin-4-amine

• ChemBase编号: 677754
• 分子式: C25H31FN4O
• 平均质量: 422.5382432
• 单一同位素质量: 422.24818985
• SMILES: c1(c(nn(c1)c1c(C)cccc1)c1cc(c(cc1)OC)F)CN(C1CCN(CC1)C)C
• Canonical SMILES: COc1ccc(cc1F)c1nn(cc1CN(C1CCN(CC1)C)C)c1ccccc1C
• InChI: InChI=1S/C25H31FN4O/c1-18-7-5-6-8-23(18)30-17-20(16-29(3)21-11-13-28(2)14-12-21)25(27-30)19-9-10-24(31-4)22(26)15-19/h5-10,15,17,21H,11-14,16H2,1-4H3
• InChIKey: TYBOYMFGJQTLMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-N,1-dimethylpiperidin-4-amine
• IUPAC传统名: N-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl}-N,1-dimethylpiperidin-4-amine
• 别名: N-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-N,1-dimethyl-4-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.41908455
• LogD (pH = 7.4): 2.0538054
• Log P: 4.558795
• 摩尔折射率: 124.8985 cm^3
• 极化性: 49.371723 Å^3
• 极化表面积: 33.53 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: 5
• 质子供体: 0
• Log P: 4.25
• LOG S: -3.89
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 5