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

• ChemBase编号: 652075
• 分子式: C24H29FN4
• 平均质量: 392.5122632
• 单一同位素质量: 392.23762517
• SMILES: c1(c(nn(c1)c1ccc(cc1)C)c1ccc(cc1)F)CN(C1CCN(CC1)C)C
• Canonical SMILES: CN1CCC(CC1)N(Cc1cn(nc1c1ccc(cc1)F)c1ccc(cc1)C)C
• InChI: InChI=1S/C24H29FN4/c1-18-4-10-23(11-5-18)29-17-20(16-28(3)22-12-14-27(2)15-13-22)24(26-29)19-6-8-21(25)9-7-19/h4-11,17,22H,12-16H2,1-3H3
• InChIKey: LPHBGJQGNMMKGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.26164997
• LogD (pH = 7.4): 2.2109637
• Log P: 4.7164664
• 摩尔折射率: 118.4353 cm^3
• 极化性: 46.88176 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.57
• LOG S: -4.38
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5