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

• ChemBase编号: 550129
• 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)CNCC1CN(CCC1)C
• Canonical SMILES: CN1CCCC(C1)CNCc1cn(nc1c1ccc(cc1)C1CCCCC1)C
• InChI: InChI=1S/C24H36N4/c1-27-14-6-7-19(17-27)15-25-16-23-18-28(2)26-24(23)22-12-10-21(11-13-22)20-8-4-3-5-9-20/h10-13,18-20,25H,3-9,14-17H2,1-2H3
• InChIKey: YDCOOALRMWNYPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.94824296
• LogD (pH = 7.4): 1.4865355
• Log P: 4.636483
• 摩尔折射率: 129.3355 cm^3
• 极化性: 47.236393 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: -5.15
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 6