1-[(3,4-dimethylphenyl)methyl]-4-(5-fluoropyridin-2-yl)piperazin-2-one

• ChemBase编号: 753653
• 分子式: C18H20FN3O
• 平均质量: 313.3693032
• 单一同位素质量: 313.1590405
• SMILES: N1(C(=O)CN(c2ncc(cc2)F)CC1)Cc1cc(c(cc1)C)C
• Canonical SMILES: Fc1ccc(nc1)N1CCN(C(=O)C1)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C18H20FN3O/c1-13-3-4-15(9-14(13)2)11-22-8-7-21(12-18(22)23)17-6-5-16(19)10-20-17/h3-6,9-10H,7-8,11-12H2,1-2H3
• InChIKey: CQPFFGYCNLPSLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,4-dimethylphenyl)methyl]-4-(5-fluoropyridin-2-yl)piperazin-2-one
• IUPAC传统名: 1-[(3,4-dimethylphenyl)methyl]-4-(5-fluoropyridin-2-yl)piperazin-2-one
• 别名: 1-(3,4-dimethylbenzyl)-4-(5-fluoro-2-pyridinyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.4644
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.294517
• LogD (pH = 7.4): 3.2989042
• Log P: 3.2989604
• 摩尔折射率: 89.2858 cm^3
• 极化性: 33.03773 Å^3
• 极化表面积: 36.44 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: 2
• 质子供体: 0
• Log P: 2.29
• LOG S: -3.44
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3