1-[2-({[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}amino)ethyl]piperidin-4-ol

• ChemBase编号: 497153
• 分子式: C24H36N4O
• 平均质量: 396.56884
• 单一同位素质量: 396.28891179
• SMILES: c1(c(nn(c1)C)c1ccc(cc1)C1CCCCC1)CNCCN1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)CCNCc1cn(nc1c1ccc(cc1)C1CCCCC1)C
• InChI: InChI=1S/C24H36N4O/c1-27-18-22(17-25-13-16-28-14-11-23(29)12-15-28)24(26-27)21-9-7-20(8-10-21)19-5-3-2-4-6-19/h7-10,18-19,23,25,29H,2-6,11-17H2,1H3
• InChIKey: UEVCDQAUKLQJKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}amino)ethyl]piperidin-4-ol
• IUPAC传统名: 1-[2-({[3-(4-cyclohexylphenyl)-1-methylpyrazol-4-yl]methyl}amino)ethyl]piperidin-4-ol
• 别名: 1-[2-({[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}amino)ethyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 15.179287
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.4407261
• LogD (pH = 7.4): 1.567578
• Log P: 3.4442236
• 摩尔折射率: 130.9086 cm^3
• 极化性: 47.81032 Å^3
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.54
• LOG S: -4.41
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 7