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

• ChemBase编号: 739231
• 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)CCn2cnc3c2cccc3)CC1)c1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)N1CCN(CC1=O)C(=O)CCn1cnc2c1cccc2
• InChI: InChI=1S/C22H24N4O2/c1-16-11-17(2)13-18(12-16)26-10-9-24(14-22(26)28)21(27)7-8-25-15-23-19-5-3-4-6-20(19)25/h3-6,11-13,15H,7-10,14H2,1-2H3
• InChIKey: RLUBHRNLLDZVLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 2.91
• LOG S: -4.43
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0

JChem

• 摩尔折射率: 107.856 cm^3
• 极化性: 42.337 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.302312
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1661243
• LogD (pH = 7.4): 2.4639435
• Log P: 2.4702547