1-cyclopentyl-4-(6-ethyl-2-methylquinoline-4-carbonyl)piperazin-2-one

• ChemBase编号: 494194
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: C(=O)(N1CC(=O)N(CC1)C1CCCC1)c1c2c(nc(c1)C)ccc(c2)CC
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)N1CCN(C(=O)C1)C1CCCC1
• InChI: InChI=1S/C22H27N3O2/c1-3-16-8-9-20-18(13-16)19(12-15(2)23-20)22(27)24-10-11-25(21(26)14-24)17-6-4-5-7-17/h8-9,12-13,17H,3-7,10-11,14H2,1-2H3
• InChIKey: XFDPVMAPCHCGGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-(6-ethyl-2-methylquinoline-4-carbonyl)piperazin-2-one
• IUPAC传统名: 1-cyclopentyl-4-(6-ethyl-2-methylquinoline-4-carbonyl)piperazin-2-one
• 别名: 1-cyclopentyl-4-[(6-ethyl-2-methyl-4-quinolinyl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.417662
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8150468
• LogD (pH = 7.4): 2.8197625
• Log P: 2.8198228
• 摩尔折射率: 105.2292 cm^3
• 极化性: 41.47453 Å^3
• 极化表面积: 53.51 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: 0
• Log P: 2.41
• LOG S: -3.92
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3