3-(3-fluorophenyl)-4-(5,6,7,8-tetrahydroquinoline-3-carbonyl)piperazin-2-one

• ChemBase编号: 855535
• 分子式: C20H20FN3O2
• 平均质量: 353.3901032
• 单一同位素质量: 353.15395512
• SMILES: N1(C(=O)c2cc3c(nc2)CCCC3)C(C(=O)NCC1)c1cc(F)ccc1
• Canonical SMILES: O=C1NCCN(C1c1cccc(c1)F)C(=O)c1cnc2c(c1)CCCC2
• InChI: InChI=1S/C20H20FN3O2/c21-16-6-3-5-14(11-16)18-19(25)22-8-9-24(18)20(26)15-10-13-4-1-2-7-17(13)23-12-15/h3,5-6,10-12,18H,1-2,4,7-9H2,(H,22,25)
• InChIKey: RLRNDQNVDXYARE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-4-(5,6,7,8-tetrahydroquinoline-3-carbonyl)piperazin-2-one
• IUPAC传统名: 3-(3-fluorophenyl)-4-(5,6,7,8-tetrahydroquinoline-3-carbonyl)piperazin-2-one
• 别名: 3-(3-fluorophenyl)-4-(5,6,7,8-tetrahydroquinolin-3-ylcarbonyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 12.972735
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1398895
• LogD (pH = 7.4): 2.181499
• Log P: 2.182059
• 摩尔折射率: 95.2401 cm^3
• 极化性: 35.87358 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: 0.72
• LOG S: -2.39
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 2