1-[2-({[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}amino)ethyl]piperidin-4-ol

• ChemBase编号: 661229
• 分子式: C25H32N4O
• 平均质量: 404.54778
• 单一同位素质量: 404.25761166
• SMILES: n1(nc(c(c1)CNCCN1CCC(CC1)O)c1ccccc1)c1c(ccc(c1)C)C
• Canonical SMILES: OC1CCN(CC1)CCNCc1cn(nc1c1ccccc1)c1cc(C)ccc1C
• InChI: InChI=1S/C25H32N4O/c1-19-8-9-20(2)24(16-19)29-18-22(25(27-29)21-6-4-3-5-7-21)17-26-12-15-28-13-10-23(30)11-14-28/h3-9,16,18,23,26,30H,10-15,17H2,1-2H3
• InChIKey: LLBBXTBGKCNMHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}amino)ethyl]piperidin-4-ol
• IUPAC传统名: 1-[2-({[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl}amino)ethyl]piperidin-4-ol
• 别名: 1-[2-({[1-(2,5-dimethylphenyl)-3-phenyl-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): 0.14904127
• LogD (pH = 7.4): 2.164147
• Log P: 4.0140357
• 摩尔折射率: 124.2577 cm^3
• 极化性: 49.6634 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: 3.85
• LOG S: -4.47
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 7