4-[2-(dimethylamino)-2-(3-fluorophenyl)acetyl]-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 338798
• 分子式: C21H24FN3O2
• 平均质量: 369.4325632
• 单一同位素质量: 369.18525524
• SMILES: N1(C(=O)C(c2cc(F)ccc2)N(C)C)CC(=O)N(CC1)c1ccc(cc1)C
• Canonical SMILES: CN(C(C(=O)N1CCN(C(=O)C1)c1ccc(cc1)C)c1cccc(c1)F)C
• InChI: InChI=1S/C21H24FN3O2/c1-15-7-9-18(10-8-15)25-12-11-24(14-19(25)26)21(27)20(23(2)3)16-5-4-6-17(22)13-16/h4-10,13,20H,11-12,14H2,1-3H3
• InChIKey: AFYZJSCZKYJUAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(dimethylamino)-2-(3-fluorophenyl)acetyl]-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-[2-(dimethylamino)-2-(3-fluorophenyl)acetyl]-1-(4-methylphenyl)piperazin-2-one
• 别名: 4-[(dimethylamino)(3-fluorophenyl)acetyl]-1-(4-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.303717
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3253374
• LogD (pH = 7.4): 2.4344234
• Log P: 2.5059414
• 摩尔折射率: 102.8126 cm^3
• 极化性: 39.27457 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 3.23
• LOG S: -4.65
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4