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

• ChemBase编号: 425734
• 分子式: C24H36N4
• 平均质量: 380.56944
• 单一同位素质量: 380.29399717
• SMILES: c1(c(nn(c1)C)c1ccc(cc1)C1CCCCC1)CN(C1CCN(CC1)C)C
• Canonical SMILES: CN1CCC(CC1)N(Cc1cn(nc1c1ccc(cc1)C1CCCCC1)C)C
• InChI: InChI=1S/C24H36N4/c1-26-15-13-23(14-16-26)27(2)17-22-18-28(3)25-24(22)21-11-9-20(10-12-21)19-7-5-4-6-8-19/h9-12,18-19,23H,4-8,13-17H2,1-3H3
• InChIKey: BAVGIAMBPQLBIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-N,1-dimethylpiperidin-4-amine
• IUPAC传统名: N-{[3-(4-cyclohexylphenyl)-1-methylpyrazol-4-yl]methyl}-N,1-dimethylpiperidin-4-amine
• 别名: N-{[3-(4-cyclohexylphenyl)-1-methyl-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): -0.47662136
• LogD (pH = 7.4): 1.9758922
• Log P: 4.5173736
• 摩尔折射率: 129.911 cm^3
• 极化性: 47.23637 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: -4.07
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5