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

• ChemBase编号: 697074
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: n1(cnc2c1cccc2)C(C(=O)N1CC(=O)N(Cc2ccc(cc2)C)CC1)C
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(CC1=O)C(=O)C(n1cnc2c1cccc2)C
• InChI: InChI=1S/C22H24N4O2/c1-16-7-9-18(10-8-16)13-24-11-12-25(14-21(24)27)22(28)17(2)26-15-23-19-5-3-4-6-20(19)26/h3-10,15,17H,11-14H2,1-2H3
• InChIKey: WHIYIBDFUFLCPC-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)methyl]piperazin-2-one
• IUPAC传统名: 4-[2-(1,3-benzodiazol-1-yl)propanoyl]-1-[(4-methylphenyl)methyl]piperazin-2-one
• 别名: 4-[2-(1H-benzimidazol-1-yl)propanoyl]-1-(4-methylbenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.414347
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.09033
• LogD (pH = 7.4): 2.3499954
• Log P: 2.3550994
• 摩尔折射率: 107.4443 cm^3
• 极化性: 42.424587 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.76
• LOG S: -4.3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4