3-ethyl-4-(2,3,6-trimethylquinoline-4-carbonyl)piperazin-2-one

• ChemBase编号: 618509
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: C(=O)(N1C(C(=O)NCC1)CC)c1c2c(nc(c1C)C)ccc(c2)C
• Canonical SMILES: CCC1C(=O)NCCN1C(=O)c1c(C)c(C)nc2c1cc(C)cc2
• InChI: InChI=1S/C19H23N3O2/c1-5-16-18(23)20-8-9-22(16)19(24)17-12(3)13(4)21-15-7-6-11(2)10-14(15)17/h6-7,10,16H,5,8-9H2,1-4H3,(H,20,23)
• InChIKey: BRTKAGVHEXUSOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-4-(2,3,6-trimethylquinoline-4-carbonyl)piperazin-2-one
• IUPAC传统名: 3-ethyl-4-(2,3,6-trimethylquinoline-4-carbonyl)piperazin-2-one
• 别名: 3-ethyl-4-[(2,3,6-trimethyl-4-quinolinyl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.194497
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3902152
• LogD (pH = 7.4): 2.4014392
• Log P: 2.4015844
• 摩尔折射率: 93.3774 cm^3
• 极化性: 36.598015 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: 0.82
• LOG S: -2.27
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 2