1-(3-chlorophenyl)-5-methyl-4-[(3-methylquinoxalin-2-yl)methyl]piperazin-2-one

• ChemBase编号: 491369
• 分子式: C21H21ClN4O
• 平均质量: 380.87064
• 单一同位素质量: 380.14038899
• SMILES: N1(C(=O)CN(Cc2nc3c(nc2C)cccc3)C(C1)C)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)N1CC(C)N(CC1=O)Cc1nc2ccccc2nc1C
• InChI: InChI=1S/C21H21ClN4O/c1-14-11-26(17-7-5-6-16(22)10-17)21(27)13-25(14)12-20-15(2)23-18-8-3-4-9-19(18)24-20/h3-10,14H,11-13H2,1-2H3
• InChIKey: LIHQVNAGWPOFAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chlorophenyl)-5-methyl-4-[(3-methylquinoxalin-2-yl)methyl]piperazin-2-one
• IUPAC传统名: 1-(3-chlorophenyl)-5-methyl-4-[(3-methylquinoxalin-2-yl)methyl]piperazin-2-one
• 别名: 1-(3-chlorophenyl)-5-methyl-4-[(3-methyl-2-quinoxalinyl)methyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.518412
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.923524
• LogD (pH = 7.4): 3.07642
• Log P: 3.0787632
• 摩尔折射率: 104.7948 cm^3
• 极化性: 42.320053 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 3.38
• LOG S: -4.86
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3