2-methyl-5-[3-(4-phenyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]benzene-1,3-diol

• ChemBase编号: 833363
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: c1(c(cn[nH]1)c1ccccc1)C1CN(C(=O)c2cc(c(c(c2)O)C)O)CCC1
• Canonical SMILES: O=C(c1cc(O)c(c(c1)O)C)N1CCCC(C1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C22H23N3O3/c1-14-19(26)10-17(11-20(14)27)22(28)25-9-5-8-16(13-25)21-18(12-23-24-21)15-6-3-2-4-7-15/h2-4,6-7,10-12,16,26-27H,5,8-9,13H2,1H3,(H,23,24)
• InChIKey: DPSDISXVODYLLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[3-(4-phenyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]benzene-1,3-diol
• IUPAC传统名: 2-methyl-5-[3-(4-phenyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]benzene-1,3-diol
• 别名: 2-methyl-5-{[3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}benzene-1,3-diol

理论计算性质

JChem

• Acid pKa: 8.993812
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.2835271
• LogD (pH = 7.4): 3.272862
• Log P: 3.2837317
• 摩尔折射率: 109.3977 cm^3
• 极化性: 41.962353 Å^3
• 极化表面积: 89.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.83
• LOG S: -3.79
• 极化表面积: 89.45 Å^2
• 可自由旋转的化学键: 3