1-[(3,4-dimethylphenyl)methyl]-4-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)piperazin-2-one

• ChemBase编号: 730090
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: N1(C(=O)c2cc3nc([nH]c3cc2)C)CC(=O)N(Cc2cc(c(cc2)C)C)CC1
• Canonical SMILES: Cc1nc2c([nH]1)ccc(c2)C(=O)N1CCN(C(=O)C1)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C22H24N4O2/c1-14-4-5-17(10-15(14)2)12-25-8-9-26(13-21(25)27)22(28)18-6-7-19-20(11-18)24-16(3)23-19/h4-7,10-11H,8-9,12-13H2,1-3H3,(H,23,24)
• InChIKey: ZKCMMUBCYYVUFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,4-dimethylphenyl)methyl]-4-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)piperazin-2-one
• IUPAC传统名: 1-[(3,4-dimethylphenyl)methyl]-4-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)piperazin-2-one
• 别名: 1-(3,4-dimethylbenzyl)-4-[(2-methyl-1H-benzimidazol-5-yl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 12.198924
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0998347
• LogD (pH = 7.4): 2.3736694
• Log P: 2.3787448
• 摩尔折射率: 108.7072 cm^3
• 极化性: 42.049282 Å^3
• 极化表面积: 69.3 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: 3
• 质子供体: 1
• Log P: 1.4
• LOG S: -3.14
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3