3-[3-ethyl-4-(propan-2-yl)piperazine-1-carbonyl]-1-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 371745
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)C(=O)N1CC(N(CC1)C(C)C)CC
• Canonical SMILES: CCC1CN(CCN1C(C)C)C(=O)c1cc2ccccc2n(c1=O)C
• InChI: InChI=1S/C20H27N3O2/c1-5-16-13-22(10-11-23(16)14(2)3)20(25)17-12-15-8-6-7-9-18(15)21(4)19(17)24/h6-9,12,14,16H,5,10-11,13H2,1-4H3
• InChIKey: WPFXFDQFRCOYHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-ethyl-4-(propan-2-yl)piperazine-1-carbonyl]-1-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-(3-ethyl-4-isopropylpiperazine-1-carbonyl)-1-methylquinolin-2-one
• 别名: 3-[(3-ethyl-4-isopropyl-1-piperazinyl)carbonyl]-1-methyl-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.3596199
• LogD (pH = 7.4): 1.4142014
• Log P: 2.248461
• 摩尔折射率: 100.2453 cm^3
• 极化性: 38.41219 Å^3
• 极化表面积: 43.86 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: 2.45
• LOG S: -3.78
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 3