2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-(4-hydroxyphenyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 743336
• 分子式: C20H24FN3O2
• 平均质量: 357.4218632
• 单一同位素质量: 357.18525524
• SMILES: C(=O)(N1CCN(c2ccc(cc2)O)CC1)C(c1cc(F)ccc1)N(C)C
• Canonical SMILES: CN(C(C(=O)N1CCN(CC1)c1ccc(cc1)O)c1cccc(c1)F)C
• InChI: InChI=1S/C20H24FN3O2/c1-22(2)19(15-4-3-5-16(21)14-15)20(26)24-12-10-23(11-13-24)17-6-8-18(25)9-7-17/h3-9,14,19,25H,10-13H2,1-2H3
• InChIKey: QILPTLLVJLEYHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-(4-hydroxyphenyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-(4-hydroxyphenyl)piperazin-1-yl]ethanone
• 别名: 4-{4-[(dimethylamino)(3-fluorophenyl)acetyl]-1-piperazinyl}phenol

理论计算性质

JChem

• Acid pKa: 10.298542
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3279216
• LogD (pH = 7.4): 2.6886368
• Log P: 2.8223681
• 摩尔折射率: 100.7921 cm^3
• 极化性: 38.05764 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.68
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4