1-[(3-fluorophenyl)methyl]-4-(4,5,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)piperazin-2-one

• ChemBase编号: 518172
• 分子式: C20H22FN3O3
• 平均质量: 371.4053832
• 单一同位素质量: 371.1645198
• SMILES: c1(c(c(c([nH]c1=O)C)C)C)C(=O)N1CC(=O)N(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1=O)C(=O)c1c(=O)[nH]c(c(c1C)C)C
• InChI: InChI=1S/C20H22FN3O3/c1-12-13(2)18(19(26)22-14(12)3)20(27)24-8-7-23(17(25)11-24)10-15-5-4-6-16(21)9-15/h4-6,9H,7-8,10-11H2,1-3H3,(H,22,26)
• InChIKey: OGUZMKIJTABYNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluorophenyl)methyl]-4-(4,5,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)piperazin-2-one
• IUPAC传统名: 1-[(3-fluorophenyl)methyl]-4-(4,5,6-trimethyl-2-oxo-1H-pyridine-3-carbonyl)piperazin-2-one
• 别名: 1-(3-fluorobenzyl)-4-[(4,5,6-trimethyl-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]piperazin-2-one

理论计算性质

JChem

• Acid pKa: 11.284958
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7473518
• LogD (pH = 7.4): 0.74730253
• Log P: 0.7473527
• 摩尔折射率: 100.6785 cm^3
• 极化性: 37.498875 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 1.04
• LOG S: -2.8
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 3