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

• ChemBase编号: 527590
• 分子式: C26H33FN4O
• 平均质量: 436.5648232
• 单一同位素质量: 436.26383992
• SMILES: n1(nc(c(c1)CN(CC1CN(CCC1)C)C)c1cc(c(cc1)OC)F)c1c(C)cccc1
• Canonical SMILES: COc1ccc(cc1F)c1nn(cc1CN(CC1CCCN(C1)C)C)c1ccccc1C
• InChI: InChI=1S/C26H33FN4O/c1-19-8-5-6-10-24(19)31-18-22(17-30(3)16-20-9-7-13-29(2)15-20)26(28-31)21-11-12-25(32-4)23(27)14-21/h5-6,8,10-12,14,18,20H,7,9,13,15-17H2,1-4H3
• InChIKey: BWRHFJVASYVRAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}(methyl)[(1-methylpiperidin-3-yl)methyl]amine
• IUPAC传统名: {[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl}(methyl)[(1-methylpiperidin-3-yl)methyl]amine
• 别名: 1-[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-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): -0.33264992
• LogD (pH = 7.4): 2.3322482
• Log P: 5.0609527
• 摩尔折射率: 129.6177 cm^3
• 极化性: 51.217438 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: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.87
• LOG S: -4.0
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 6