2-(3-hydroxyphenyl)-1-(4-methyl-3-phenylpiperazin-1-yl)ethan-1-one

• ChemBase编号: 313859
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: N1(C(=O)Cc2cc(O)ccc2)CC(N(CC1)C)c1ccccc1
• Canonical SMILES: Oc1cccc(c1)CC(=O)N1CCN(C(C1)c1ccccc1)C
• InChI: InChI=1S/C19H22N2O2/c1-20-10-11-21(14-18(20)16-7-3-2-4-8-16)19(23)13-15-6-5-9-17(22)12-15/h2-9,12,18,22H,10-11,13-14H2,1H3
• InChIKey: MSCIPFGDXQOVRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxyphenyl)-1-(4-methyl-3-phenylpiperazin-1-yl)ethan-1-one
• IUPAC传统名: 2-(3-hydroxyphenyl)-1-(4-methyl-3-phenylpiperazin-1-yl)ethanone
• 别名: 3-[2-(4-methyl-3-phenylpiperazin-1-yl)-2-oxoethyl]phenol

理论计算性质

JChem

• Acid pKa: 9.440178
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9476954
• LogD (pH = 7.4): 2.3897178
• Log P: 2.5791981
• 摩尔折射率: 91.295 cm^3
• 极化性: 35.42586 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: 3
• 质子供体: 1
• Log P: 2.25
• LOG S: -2.81
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3