1-[(3-fluorophenyl)methyl]-4-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanoyl]piperazin-2-one

• ChemBase编号: 318171
• 分子式: C20H22FN3O3
• 平均质量: 371.4053832
• 单一同位素质量: 371.1645198
• SMILES: n1(c(=O)cccc1C)CCC(=O)N1CC(=O)N(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1=O)C(=O)CCn1c(C)cccc1=O
• InChI: InChI=1S/C20H22FN3O3/c1-15-4-2-7-19(26)24(15)9-8-18(25)23-11-10-22(20(27)14-23)13-16-5-3-6-17(21)12-16/h2-7,12H,8-11,13-14H2,1H3
• InChIKey: QKMKXEDCFMIXJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluorophenyl)methyl]-4-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanoyl]piperazin-2-one
• IUPAC传统名: 1-[(3-fluorophenyl)methyl]-4-[3-(2-methyl-6-oxopyridin-1-yl)propanoyl]piperazin-2-one
• 别名: 1-(3-fluorobenzyl)-4-[3-(6-methyl-2-oxo-1(2H)-pyridinyl)propanoyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.416918
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6120592
• LogD (pH = 7.4): 0.6120592
• Log P: 0.6120592
• 摩尔折射率: 101.7209 cm^3
• 极化性: 37.498875 Å^3
• 极化表面积: 60.93 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: 3
• 质子供体: 0
• Log P: 0.96
• LOG S: -2.73
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 5