4-(1H-1,3-benzodiazol-2-ylmethyl)-1-(4-methoxyphenyl)-3-methylpiperazin-2-one

• ChemBase编号: 638847
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: C1(=O)N(CCN(C1C)Cc1nc2c([nH]1)cccc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1=O)C)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H22N4O2/c1-14-20(25)24(15-7-9-16(26-2)10-8-15)12-11-23(14)13-19-21-17-5-3-4-6-18(17)22-19/h3-10,14H,11-13H2,1-2H3,(H,21,22)
• InChIKey: ZOFOKCGTIRYCCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.479839
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1011496
• LogD (pH = 7.4): 2.2869852
• Log P: 2.2899866
• 摩尔折射率: 99.3041 cm^3
• 极化性: 39.805935 Å^3
• 极化表面积: 61.46 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: 4
• 质子供体: 1
• Log P: 3.17
• LOG S: -4.46
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4