4-(1H-1,3-benzodiazol-2-ylmethyl)-5-methyl-1-(3-methylphenyl)piperazin-2-one

• ChemBase编号: 390195
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: N1(C(=O)CN(C(C1)C)Cc1nc2c([nH]1)cccc2)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)N1CC(C)N(CC1=O)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H22N4O/c1-14-6-5-7-16(10-14)24-11-15(2)23(13-20(24)25)12-19-21-17-8-3-4-9-18(17)22-19/h3-10,15H,11-13H2,1-2H3,(H,21,22)
• InChIKey: KEUBRYKPPLZRPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.479801
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6100764
• LogD (pH = 7.4): 2.8056977
• Log P: 2.8088899
• 摩尔折射率: 97.807 cm^3
• 极化性: 39.07635 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 3.81
• LOG S: -4.89
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3