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

• ChemBase编号: 348040
• 分子式: C24H29FN4
• 平均质量: 392.5122632
• 单一同位素质量: 392.23762517
• SMILES: n1n(cc(c1c1ccc(cc1)F)CNCC1CCN(CC1)C)c1ccc(cc1)C
• Canonical SMILES: CN1CCC(CC1)CNCc1cn(nc1c1ccc(cc1)F)c1ccc(cc1)C
• InChI: InChI=1S/C24H29FN4/c1-18-3-9-23(10-4-18)29-17-21(16-26-15-19-11-13-28(2)14-12-19)24(27-29)20-5-7-22(25)8-6-20/h3-10,17,19,26H,11-16H2,1-2H3
• InChIKey: FPUCZOOBYXPCRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7641219
• LogD (pH = 7.4): 0.3786007
• Log P: 4.794019
• 摩尔折射率: 117.9586 cm^3
• 极化性: 46.881786 Å^3
• 极化表面积: 33.09 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: 4.72
• LOG S: -5.33
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 6