2-(4-hydroxyphenyl)-1-(2-methyl-4-phenylpiperazin-1-yl)ethan-1-one

• ChemBase编号: 440109
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: N1(C(=O)Cc2ccc(cc2)O)C(CN(CC1)c1ccccc1)C
• Canonical SMILES: Oc1ccc(cc1)CC(=O)N1CCN(CC1C)c1ccccc1
• InChI: InChI=1S/C19H22N2O2/c1-15-14-20(17-5-3-2-4-6-17)11-12-21(15)19(23)13-16-7-9-18(22)10-8-16/h2-10,15,22H,11-14H2,1H3
• InChIKey: MNMYXLYLLKYWFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-hydroxyphenyl)-1-(2-methyl-4-phenylpiperazin-1-yl)ethan-1-one
• IUPAC传统名: 2-(4-hydroxyphenyl)-1-(2-methyl-4-phenylpiperazin-1-yl)ethanone
• 别名: 4-[2-(2-methyl-4-phenylpiperazin-1-yl)-2-oxoethyl]phenol

理论计算性质

JChem

• Acid pKa: 9.497339
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0972993
• LogD (pH = 7.4): 3.099149
• Log P: 3.102653
• 摩尔折射率: 91.9295 cm^3
• 极化性: 35.037823 Å^3
• 极化表面积: 43.78 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: 2
• 质子供体: 1
• Log P: 2.4
• LOG S: -2.93
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3