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

• ChemBase编号: 703359
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: n1(c(nc2c1cccc2)C)CCC(=O)N1CC(=O)N(c2c(C)cccc2)CC1
• Canonical SMILES: O=C(N1CCN(C(=O)C1)c1ccccc1C)CCn1c(C)nc2c1cccc2
• InChI: InChI=1S/C22H24N4O2/c1-16-7-3-5-9-19(16)26-14-13-24(15-22(26)28)21(27)11-12-25-17(2)23-18-8-4-6-10-20(18)25/h3-10H,11-15H2,1-2H3
• InChIKey: DSCSPMMKNQANAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.301255
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3984526
• LogD (pH = 7.4): 2.0562494
• Log P: 2.079898
• 摩尔折射率: 107.2555 cm^3
• 极化性: 42.335167 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: 2.99
• LOG S: -4.5
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4