3-[(4-cyclohexylpiperazin-1-yl)methyl]-1-[2-(dimethylamino)ethyl]-7-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 375846
• 分子式: C25H38N4O
• 平均质量: 410.59542
• 单一同位素质量: 410.30456186
• SMILES: c1(c(=O)n(c2c(c1)ccc(c2)C)CCN(C)C)CN1CCN(CC1)C1CCCCC1
• Canonical SMILES: CN(CCn1c(=O)c(CN2CCN(CC2)C2CCCCC2)cc2c1cc(C)cc2)C
• InChI: InChI=1S/C25H38N4O/c1-20-9-10-21-18-22(25(30)29(24(21)17-20)16-11-26(2)3)19-27-12-14-28(15-13-27)23-7-5-4-6-8-23/h9-10,17-18,23H,4-8,11-16,19H2,1-3H3
• InChIKey: HPMXVISXUMMWEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-cyclohexylpiperazin-1-yl)methyl]-1-[2-(dimethylamino)ethyl]-7-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-[(4-cyclohexylpiperazin-1-yl)methyl]-1-[2-(dimethylamino)ethyl]-7-methylquinolin-2-one
• 别名: 3-[(4-cyclohexyl-1-piperazinyl)methyl]-1-[2-(dimethylamino)ethyl]-7-methyl-2(1H)-quinolinone

理论计算性质

Provided by Chembridge

• 极化表面积: 31.72 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 4.34
• LOG S: -1.49

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.5239658
• LogD (pH = 7.4): 0.6346657
• Log P: 3.4631903
• 摩尔折射率: 126.3783 cm^3
• 极化性: 48.68975 Å^3
• 极化表面积: 30.03 Å^2