1-(2-chlorophenyl)-5-methyl-4-(6-methylpyridine-2-carbonyl)piperazin-2-one

• ChemBase编号: 587523
• 分子式: C18H18ClN3O2
• 平均质量: 343.80742
• 单一同位素质量: 343.10875451
• SMILES: N1(C(=O)CN(C(=O)c2nc(ccc2)C)C(C1)C)c1c(Cl)cccc1
• Canonical SMILES: Cc1cccc(n1)C(=O)N1CC(=O)N(CC1C)c1ccccc1Cl
• InChI: InChI=1S/C18H18ClN3O2/c1-12-6-5-8-15(20-12)18(24)21-11-17(23)22(10-13(21)2)16-9-4-3-7-14(16)19/h3-9,13H,10-11H2,1-2H3
• InChIKey: KSWDRHIINXSULI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chlorophenyl)-5-methyl-4-(6-methylpyridine-2-carbonyl)piperazin-2-one
• IUPAC传统名: 1-(2-chlorophenyl)-5-methyl-4-(6-methylpyridine-2-carbonyl)piperazin-2-one
• 别名: 1-(2-chlorophenyl)-5-methyl-4-[(6-methyl-2-pyridinyl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.246812
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1961496
• LogD (pH = 7.4): 2.1962311
• Log P: 2.1962323
• 摩尔折射率: 91.7248 cm^3
• 极化性: 35.204903 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 1.94
• LOG S: -3.36
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2