3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-2,6-dimethylquinoline

• ChemBase编号: 335734
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c1(C(=O)N2CCN(C(=O)c3occc3)CC2)c(nc2c(c1)cc(cc2)C)C
• Canonical SMILES: Cc1ccc2c(c1)cc(c(n2)C)C(=O)N1CCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C21H21N3O3/c1-14-5-6-18-16(12-14)13-17(15(2)22-18)20(25)23-7-9-24(10-8-23)21(26)19-4-3-11-27-19/h3-6,11-13H,7-10H2,1-2H3
• InChIKey: ZTQJHGSGRFSOIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-2,6-dimethylquinoline
• IUPAC传统名: 3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-2,6-dimethylquinoline
• 别名: 3-{[4-(2-furoyl)-1-piperazinyl]carbonyl}-2,6-dimethylquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.046763
• LogD (pH = 7.4): 2.0619226
• Log P: 2.0621195
• 摩尔折射率: 101.8665 cm^3
• 极化性: 39.237854 Å^3
• 极化表面积: 66.65 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: 4
• 质子供体: 0
• Log P: 2.4
• LOG S: -4.17
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 2