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

• ChemBase编号: 786666
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: N1(C(=O)CN(Cc2cnc(N(C)C)cc2)CC1)Cc1cc(c(cc1)C)C
• Canonical SMILES: O=C1CN(CCN1Cc1ccc(c(c1)C)C)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C21H28N4O/c1-16-5-6-18(11-17(16)2)14-25-10-9-24(15-21(25)26)13-19-7-8-20(22-12-19)23(3)4/h5-8,11-12H,9-10,13-15H2,1-4H3
• InChIKey: KDOGXOHFCQSSEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5125487
• LogD (pH = 7.4): 3.0840793
• Log P: 3.0976553
• 摩尔折射率: 107.6121 cm^3
• 极化性: 40.431633 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.7
• LOG S: -4.08
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5