1-(2-chlorophenyl)-5-methyl-4-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]piperazin-2-one

• ChemBase编号: 322067
• 分子式: C19H23ClN4O2
• 平均质量: 374.86452
• 单一同位素质量: 374.15095368
• SMILES: N1(C(=O)CN(C(C1)C)C(=O)CCCn1c(ncc1)C)c1c(Cl)cccc1
• Canonical SMILES: CC1CN(C(=O)CN1C(=O)CCCn1ccnc1C)c1ccccc1Cl
• InChI: InChI=1S/C19H23ClN4O2/c1-14-12-24(17-7-4-3-6-16(17)20)19(26)13-23(14)18(25)8-5-10-22-11-9-21-15(22)2/h3-4,6-7,9,11,14H,5,8,10,12-13H2,1-2H3
• InChIKey: XAZIFJZBMFUQAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chlorophenyl)-5-methyl-4-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]piperazin-2-one
• IUPAC传统名: 1-(2-chlorophenyl)-5-methyl-4-[4-(2-methylimidazol-1-yl)butanoyl]piperazin-2-one
• 别名: 1-(2-chlorophenyl)-5-methyl-4-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.25966
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.45811975
• LogD (pH = 7.4): 1.2259625
• Log P: 1.4710294
• 摩尔折射率: 100.2372 cm^3
• 极化性: 38.6576 Å^3
• 极化表面积: 58.44 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: 1.83
• LOG S: -3.5
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5