4-[2-(2-methyl-1H-1,3-benzodiazol-1-yl)acetyl]-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 770373
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: n1(c(nc2c1cccc2)C)CC(=O)N1CC(=O)N(CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)Cn1c(C)nc2c1cccc2
• InChI: InChI=1S/C21H22N4O2/c1-15-7-9-17(10-8-15)24-12-11-23(13-21(24)27)20(26)14-25-16(2)22-18-5-3-4-6-19(18)25/h3-10H,11-14H2,1-2H3
• InChIKey: ZMZWFSKDXLNDMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-methyl-1H-1,3-benzodiazol-1-yl)acetyl]-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-[2-(2-methyl-1,3-benzodiazol-1-yl)acetyl]-1-(4-methylphenyl)piperazin-2-one
• 别名: 4-[(2-methyl-1H-benzimidazol-1-yl)acetyl]-1-(4-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.304097
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2046195
• LogD (pH = 7.4): 1.8224009
• Log P: 1.8428854
• 摩尔折射率: 102.5561 cm^3
• 极化性: 40.490257 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 2.99
• LOG S: -4.4
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3