4-{[6-(dimethylamino)pyridin-3-yl]methyl}-1-(2-phenylethyl)piperazin-2-one

• ChemBase编号: 579721
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: C1(=O)N(CCc2ccccc2)CCN(C1)Cc1cnc(N(C)C)cc1
• Canonical SMILES: O=C1CN(CCN1CCc1ccccc1)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C20H26N4O/c1-22(2)19-9-8-18(14-21-19)15-23-12-13-24(20(25)16-23)11-10-17-6-4-3-5-7-17/h3-9,14H,10-13,15-16H2,1-2H3
• InChIKey: GKRZSBDZCUPBHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[6-(dimethylamino)pyridin-3-yl]methyl}-1-(2-phenylethyl)piperazin-2-one
• IUPAC传统名: 4-{[6-(dimethylamino)pyridin-3-yl]methyl}-1-(2-phenylethyl)piperazin-2-one
• 别名: 4-{[6-(dimethylamino)pyridin-3-yl]methyl}-1-(2-phenylethyl)piperazin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7648834
• LogD (pH = 7.4): 2.3455102
• Log P: 2.3594737
• 摩尔折射率: 102.2847 cm^3
• 极化性: 38.746834 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.22
• LOG S: -3.56
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 6