3-(4-hydroxyphenyl)-1-[4-(2-methoxyethyl)piperazin-1-yl]-2-phenylpropan-1-one

• ChemBase编号: 749561
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: C(=O)(N1CCN(CC1)CCOC)C(Cc1ccc(cc1)O)c1ccccc1
• Canonical SMILES: COCCN1CCN(CC1)C(=O)C(c1ccccc1)Cc1ccc(cc1)O
• InChI: InChI=1S/C22H28N2O3/c1-27-16-15-23-11-13-24(14-12-23)22(26)21(19-5-3-2-4-6-19)17-18-7-9-20(25)10-8-18/h2-10,21,25H,11-17H2,1H3
• InChIKey: NCQCXTVRYWKPQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-hydroxyphenyl)-1-[4-(2-methoxyethyl)piperazin-1-yl]-2-phenylpropan-1-one
• IUPAC传统名: 3-(4-hydroxyphenyl)-1-[4-(2-methoxyethyl)piperazin-1-yl]-2-phenylpropan-1-one
• 别名: 4-{3-[4-(2-methoxyethyl)piperazin-1-yl]-3-oxo-2-phenylpropyl}phenol

理论计算性质

JChem

• Acid pKa: 9.505747
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4932847
• LogD (pH = 7.4): 2.7558403
• Log P: 2.8693414
• 摩尔折射率: 107.3262 cm^3
• 极化性: 41.639614 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 2.47
• LOG S: -3.42
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7