3-(3-fluorophenyl)-4-(2-methylquinoline-4-carbonyl)piperazin-2-one

• ChemBase编号: 375766
• 分子式: C21H18FN3O2
• 平均质量: 363.3849232
• 单一同位素质量: 363.13830505
• SMILES: N1(C(=O)c2c3c(nc(c2)C)cccc3)C(C(=O)NCC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C1C(=O)NCCN1C(=O)c1cc(C)nc2c1cccc2
• InChI: InChI=1S/C21H18FN3O2/c1-13-11-17(16-7-2-3-8-18(16)24-13)21(27)25-10-9-23-20(26)19(25)14-5-4-6-15(22)12-14/h2-8,11-12,19H,9-10H2,1H3,(H,23,26)
• InChIKey: NZDMADJGJYSILP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.238677
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.358976
• LogD (pH = 7.4): 2.36254
• Log P: 2.3625863
• 摩尔折射率: 98.8514 cm^3
• 极化性: 38.627403 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 0.76
• LOG S: -2.5
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 2