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

• ChemBase编号: 864307
• 分子式: C26H34N4O
• 平均质量: 418.57436
• 单一同位素质量: 418.27326173
• SMILES: n1(nc(c(c1)CNCCCN1CCC(CC1)O)c1ccccc1)c1c(ccc(c1)C)C
• Canonical SMILES: OC1CCN(CC1)CCCNCc1cn(nc1c1ccccc1)c1cc(C)ccc1C
• InChI: InChI=1S/C26H34N4O/c1-20-9-10-21(2)25(17-20)30-19-23(26(28-30)22-7-4-3-5-8-22)18-27-13-6-14-29-15-11-24(31)12-16-29/h3-5,7-10,17,19,24,27,31H,6,11-16,18H2,1-2H3
• InChIKey: YWUNICKYDYNUEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-({[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}amino)propyl]piperidin-4-ol
• IUPAC传统名: 1-[3-({[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl}amino)propyl]piperidin-4-ol
• 别名: 1-[3-({[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}amino)propyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 15.179292
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.205026
• LogD (pH = 7.4): 1.3340384
• Log P: 4.0739956
• 摩尔折射率: 129.1231 cm^3
• 极化性: 51.51036 Å^3
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.07
• LOG S: -4.82
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 8