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

• ChemBase编号: 418396
• 分子式: C21H24FN3O3
• 平均质量: 385.4319632
• 单一同位素质量: 385.18016986
• SMILES: N1(C(=O)C(c2c(F)cccc2)N(C)C)CC(=O)N(c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)C(=O)C(c1ccccc1F)N(C)C
• InChI: InChI=1S/C21H24FN3O3/c1-23(2)20(17-9-4-5-10-18(17)22)21(27)24-11-12-25(19(26)14-24)15-7-6-8-16(13-15)28-3/h4-10,13,20H,11-12,14H2,1-3H3
• InChIKey: ZJJLWJODNGATQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.295644
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2081804
• LogD (pH = 7.4): 1.8175045
• Log P: 1.8348486
• 摩尔折射率: 104.2346 cm^3
• 极化性: 40.045578 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.84
• LOG S: -4.43
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5