4-(2-fluoro-4-methylbenzoyl)-1-(3-methoxyphenyl)-5-methylpiperazin-2-one

• ChemBase编号: 429724
• 分子式: C20H21FN2O3
• 平均质量: 356.3907432
• 单一同位素质量: 356.15362076
• SMILES: N1(C(=O)c2c(cc(cc2)C)F)CC(=O)N(CC1C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1CC(C)N(CC1=O)C(=O)c1ccc(cc1F)C
• InChI: InChI=1S/C20H21FN2O3/c1-13-7-8-17(18(21)9-13)20(25)22-12-19(24)23(11-14(22)2)15-5-4-6-16(10-15)26-3/h4-10,14H,11-12H2,1-3H3
• InChIKey: NPNIERCQXHEILN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-fluoro-4-methylbenzoyl)-1-(3-methoxyphenyl)-5-methylpiperazin-2-one
• IUPAC传统名: 4-(2-fluoro-4-methylbenzoyl)-1-(3-methoxyphenyl)-5-methylpiperazin-2-one
• 别名: 4-(2-fluoro-4-methylbenzoyl)-1-(3-methoxyphenyl)-5-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.275179
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7910917
• LogD (pH = 7.4): 2.7910917
• Log P: 2.7910917
• 摩尔折射率: 96.5782 cm^3
• 极化性: 36.400375 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: 1.81
• LOG S: -3.34
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3