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

• ChemBase编号: 502782
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: n1(cnc2c1cccc2)C(C(=O)N1CC(=O)N(CC1)c1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)C(n1cnc2c1cccc2)C
• InChI: InChI=1S/C21H22N4O2/c1-15-7-9-17(10-8-15)24-12-11-23(13-20(24)26)21(27)16(2)25-14-22-18-5-3-4-6-19(18)25/h3-10,14,16H,11-13H2,1-2H3
• InChIKey: SBIWZRXQSHAPDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.303753
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0238154
• LogD (pH = 7.4): 2.2834806
• Log P: 2.288585
• 摩尔折射率: 102.6093 cm^3
• 极化性: 40.57063 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: 2.8
• LOG S: -4.23
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3