1-(3,5-dimethylphenyl)-4-(quinolin-6-ylmethyl)piperazin-2-one

• ChemBase编号: 749625
• 分子式: C22H23N3O
• 平均质量: 345.43752
• 单一同位素质量: 345.18411237
• SMILES: N1(C(=O)CN(Cc2cc3c(nccc3)cc2)CC1)c1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)N1CCN(CC1=O)Cc1ccc2c(c1)cccn2
• InChI: InChI=1S/C22H23N3O/c1-16-10-17(2)12-20(11-16)25-9-8-24(15-22(25)26)14-18-5-6-21-19(13-18)4-3-7-23-21/h3-7,10-13H,8-9,14-15H2,1-2H3
• InChIKey: WLSJBWOIDSRLDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethylphenyl)-4-(quinolin-6-ylmethyl)piperazin-2-one
• IUPAC传统名: 1-(3,5-dimethylphenyl)-4-(quinolin-6-ylmethyl)piperazin-2-one
• 别名: 1-(3,5-dimethylphenyl)-4-(6-quinolinylmethyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.532293
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8852694
• LogD (pH = 7.4): 3.6751454
• Log P: 3.7039664
• 摩尔折射率: 104.1132 cm^3
• 极化性: 41.328415 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 3.41
• LOG S: -4.63
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3