4-[(2-aminopyridin-3-yl)methyl]-1-[(3,5-dimethylphenyl)methyl]piperazin-2-one

• ChemBase编号: 566617
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: N1(C(=O)CN(Cc2c(nccc2)N)CC1)Cc1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(cc(c1)C)CN1CCN(CC1=O)Cc1cccnc1N
• InChI: InChI=1S/C19H24N4O/c1-14-8-15(2)10-16(9-14)11-23-7-6-22(13-18(23)24)12-17-4-3-5-21-19(17)20/h3-5,8-10H,6-7,11-13H2,1-2H3,(H2,20,21)
• InChIKey: OXZFXWGFPYFALH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-aminopyridin-3-yl)methyl]-1-[(3,5-dimethylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-[(2-aminopyridin-3-yl)methyl]-1-[(3,5-dimethylphenyl)methyl]piperazin-2-one
• 别名: 4-[(2-amino-3-pyridinyl)methyl]-1-(3,5-dimethylbenzyl)-2-piperazinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5318583
• LogD (pH = 7.4): 2.146641
• Log P: 2.1606855
• 摩尔折射率: 97.8839 cm^3
• 极化性: 36.745457 Å^3
• 极化表面积: 62.46 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: 3
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.19
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 4