4-{3-[4-(3-methylpyridin-2-yl)piperazine-1-carbonyl]phenyl}phenol

• ChemBase编号: 606838
• 分子式: C23H23N3O2
• 平均质量: 373.44762
• 单一同位素质量: 373.17902699
• SMILES: C(=O)(N1CCN(c2ncccc2C)CC1)c1cc(c2ccc(cc2)O)ccc1
• Canonical SMILES: Oc1ccc(cc1)c1cccc(c1)C(=O)N1CCN(CC1)c1ncccc1C
• InChI: InChI=1S/C23H23N3O2/c1-17-4-3-11-24-22(17)25-12-14-26(15-13-25)23(28)20-6-2-5-19(16-20)18-7-9-21(27)10-8-18/h2-11,16,27H,12-15H2,1H3
• InChIKey: WRGALUNEGIJQHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[4-(3-methylpyridin-2-yl)piperazine-1-carbonyl]phenyl}phenol
• IUPAC传统名: 4-{3-[4-(3-methylpyridin-2-yl)piperazine-1-carbonyl]phenyl}phenol
• 别名: 3'-{[4-(3-methylpyridin-2-yl)piperazin-1-yl]carbonyl}biphenyl-4-ol

理论计算性质

JChem

• Acid pKa: 9.862201
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.084177
• LogD (pH = 7.4): 4.126789
• Log P: 4.243345
• 摩尔折射率: 111.7933 cm^3
• 极化性: 42.96511 Å^3
• 极化表面积: 56.67 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: 3
• 质子供体: 1
• Log P: 2.83
• LOG S: -3.76
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3