3-[(4-ethylpiperazin-1-yl)methyl]-7-methyl-1-propyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 347375
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: c1(c(=O)n(c2c(c1)ccc(c2)C)CCC)CN1CCN(CC1)CC
• Canonical SMILES: CCCn1c(=O)c(CN2CCN(CC2)CC)cc2c1cc(C)cc2
• InChI: InChI=1S/C20H29N3O/c1-4-8-23-19-13-16(3)6-7-17(19)14-18(20(23)24)15-22-11-9-21(5-2)10-12-22/h6-7,13-14H,4-5,8-12,15H2,1-3H3
• InChIKey: RKKGIRBALFXEAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-ethylpiperazin-1-yl)methyl]-7-methyl-1-propyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-[(4-ethylpiperazin-1-yl)methyl]-7-methyl-1-propylquinolin-2-one
• 别名: 3-[(4-ethyl-1-piperazinyl)methyl]-7-methyl-1-propyl-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.030244008
• LogD (pH = 7.4): 1.7134554
• Log P: 2.8814135
• 摩尔折射率: 101.3662 cm^3
• 极化性: 38.676388 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.57
• LOG S: -1.65
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 2