4-(3-fluoro-4-methylbenzoyl)-1-(3-methoxyphenyl)piperazin-2-one

• ChemBase编号: 850023
• 分子式: C19H19FN2O3
• 平均质量: 342.3641632
• 单一同位素质量: 342.1379707
• SMILES: N1(C(=O)CN(C(=O)c2cc(c(cc2)C)F)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)C(=O)c1ccc(c(c1)F)C
• InChI: InChI=1S/C19H19FN2O3/c1-13-6-7-14(10-17(13)20)19(24)21-8-9-22(18(23)12-21)15-4-3-5-16(11-15)25-2/h3-7,10-11H,8-9,12H2,1-2H3
• InChIKey: LOPPQZPHPFXNSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-fluoro-4-methylbenzoyl)-1-(3-methoxyphenyl)piperazin-2-one
• IUPAC传统名: 4-(3-fluoro-4-methylbenzoyl)-1-(3-methoxyphenyl)piperazin-2-one
• 别名: 4-(3-fluoro-4-methylbenzoyl)-1-(3-methoxyphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.286885
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3745165
• LogD (pH = 7.4): 2.3745165
• Log P: 2.3745167
• 摩尔折射率: 92.1594 cm^3
• 极化性: 34.567005 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 1.94
• LOG S: -3.35
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3