3-benzyl-4-(7-fluoro-2-methylquinoline-4-carbonyl)piperazin-2-one

• ChemBase编号: 795498
• 分子式: C22H20FN3O2
• 平均质量: 377.4115032
• 单一同位素质量: 377.15395512
• SMILES: N1(C(=O)c2c3c(nc(c2)C)cc(cc3)F)C(C(=O)NCC1)Cc1ccccc1
• Canonical SMILES: O=C1NCCN(C1Cc1ccccc1)C(=O)c1cc(C)nc2c1ccc(c2)F
• InChI: InChI=1S/C22H20FN3O2/c1-14-11-18(17-8-7-16(23)13-19(17)25-14)22(28)26-10-9-24-21(27)20(26)12-15-5-3-2-4-6-15/h2-8,11,13,20H,9-10,12H2,1H3,(H,24,27)
• InChIKey: TVPYFGYPMTUTFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-4-(7-fluoro-2-methylquinoline-4-carbonyl)piperazin-2-one
• IUPAC传统名: 3-benzyl-4-(7-fluoro-2-methylquinoline-4-carbonyl)piperazin-2-one
• 别名: 3-benzyl-4-[(7-fluoro-2-methylquinolin-4-yl)carbonyl]piperazin-2-one

理论计算性质

JChem

• Acid pKa: 13.401033
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6501663
• LogD (pH = 7.4): 2.6512334
• Log P: 2.6512475
• 摩尔折射率: 103.6064 cm^3
• 极化性: 40.471867 Å^3
• 极化表面积: 62.3 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: 1.24
• LOG S: -3.01
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 3