4-(7-chloro-4-methylquinolin-2-yl)-1-ethyl-3-methylpiperazin-2-one

• ChemBase编号: 480474
• 分子式: C17H20ClN3O
• 平均质量: 317.8132
• 单一同位素质量: 317.12948996
• SMILES: N1(c2nc3c(c(c2)C)ccc(c3)Cl)C(C(=O)N(CC1)CC)C
• Canonical SMILES: CC1N(CCN(C1=O)CC)c1cc(C)c2c(n1)cc(cc2)Cl
• InChI: InChI=1S/C17H20ClN3O/c1-4-20-7-8-21(12(3)17(20)22)16-9-11(2)14-6-5-13(18)10-15(14)19-16/h5-6,9-10,12H,4,7-8H2,1-3H3
• InChIKey: KIXIRADVKHBQNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(7-chloro-4-methylquinolin-2-yl)-1-ethyl-3-methylpiperazin-2-one
• IUPAC传统名: 4-(7-chloro-4-methylquinolin-2-yl)-1-ethyl-3-methylpiperazin-2-one
• 别名: 4-(7-chloro-4-methyl-2-quinolinyl)-1-ethyl-3-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.697105
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.474483
• LogD (pH = 7.4): 3.8165016
• Log P: 3.823308
• 摩尔折射率: 89.5411 cm^3
• 极化性: 35.070614 Å^3
• 极化表面积: 36.44 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: 2
• 质子供体: 0
• Log P: 4.34
• LOG S: -5.22
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2