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

• ChemBase编号: 834626
• 分子式: C17H18FN3O
• 平均质量: 299.3427232
• 单一同位素质量: 299.14339043
• SMILES: N1(C(=O)CN(c2ncc(cc2)F)CC1)c1cc(cc(c1)C)C
• Canonical SMILES: Fc1ccc(nc1)N1CCN(C(=O)C1)c1cc(C)cc(c1)C
• InChI: InChI=1S/C17H18FN3O/c1-12-7-13(2)9-15(8-12)21-6-5-20(11-17(21)22)16-4-3-14(18)10-19-16/h3-4,7-10H,5-6,11H2,1-2H3
• InChIKey: DQHUPSPADYFEPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.343509
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.228005
• LogD (pH = 7.4): 3.2323895
• Log P: 3.2324457
• 摩尔折射率: 84.4508 cm^3
• 极化性: 31.191357 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.36
• LOG S: -3.4
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2