2-(4-methyl-3-phenylpiperazine-1-carbonyl)benzene-1,3-diol

• ChemBase编号: 565138
• 分子式: C18H20N2O3
• 平均质量: 312.363
• 单一同位素质量: 312.14739251
• SMILES: N1(C(=O)c2c(O)cccc2O)CC(N(CC1)C)c1ccccc1
• Canonical SMILES: CN1CCN(CC1c1ccccc1)C(=O)c1c(O)cccc1O
• InChI: InChI=1S/C18H20N2O3/c1-19-10-11-20(12-14(19)13-6-3-2-4-7-13)18(23)17-15(21)8-5-9-16(17)22/h2-9,14,21-22H,10-12H2,1H3
• InChIKey: GXTMOLKXMSXMRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-3-phenylpiperazine-1-carbonyl)benzene-1,3-diol
• IUPAC传统名: 2-(4-methyl-3-phenylpiperazine-1-carbonyl)benzene-1,3-diol
• 别名: 2-[(4-methyl-3-phenylpiperazin-1-yl)carbonyl]benzene-1,3-diol

理论计算性质

JChem

• Acid pKa: 8.04435
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2996986
• LogD (pH = 7.4): 3.4104342
• Log P: 3.353845
• 摩尔折射率: 89.2245 cm^3
• 极化性: 33.968197 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.03
• LOG S: -2.63
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 2