3-ethyl-4-(6-ethyl-2-methylquinoline-4-carbonyl)piperazin-2-one

• ChemBase编号: 569501
• 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(c1)C)ccc(c2)CC
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)N1CCNC(=O)C1CC
• InChI: InChI=1S/C19H23N3O2/c1-4-13-6-7-16-14(11-13)15(10-12(3)21-16)19(24)22-9-8-20-18(23)17(22)5-2/h6-7,10-11,17H,4-5,8-9H2,1-3H3,(H,20,23)
• InChIKey: SKWLXADOCWXOTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.027019
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3280299
• LogD (pH = 7.4): 2.3326719
• Log P: 2.3327315
• 摩尔折射率: 92.9372 cm^3
• 极化性: 36.675934 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: 0.89
• LOG S: -2.33
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 3