4-[3-(1H-1,3-benzodiazol-2-yl)propanoyl]-5-methyl-1-(3-methylphenyl)piperazin-2-one

• ChemBase编号: 355129
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: N1(C(=O)CN(C(=O)CCc2nc3c([nH]2)cccc3)C(C1)C)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)N1CC(C)N(CC1=O)C(=O)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H24N4O2/c1-15-6-5-7-17(12-15)26-13-16(2)25(14-22(26)28)21(27)11-10-20-23-18-8-3-4-9-19(18)24-20/h3-9,12,16H,10-11,13-14H2,1-2H3,(H,23,24)
• InChIKey: BNFHULHUSRTOHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(1H-1,3-benzodiazol-2-yl)propanoyl]-5-methyl-1-(3-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-[3-(1H-1,3-benzodiazol-2-yl)propanoyl]-5-methyl-1-(3-methylphenyl)piperazin-2-one
• 别名: 4-[3-(1H-benzimidazol-2-yl)propanoyl]-5-methyl-1-(3-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 11.824108
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1489692
• LogD (pH = 7.4): 2.378662
• Log P: 2.3826637
• 摩尔折射率: 106.8869 cm^3
• 极化性: 42.41497 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.5
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4