1-[(3,4-dimethylphenyl)methyl]-4-[(6-methylpyridin-2-yl)methyl]piperazin-2-one

• ChemBase编号: 821076
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: N1(C(=O)CN(Cc2nc(ccc2)C)CC1)Cc1cc(c(cc1)C)C
• Canonical SMILES: Cc1cccc(n1)CN1CCN(C(=O)C1)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C20H25N3O/c1-15-7-8-18(11-16(15)2)12-23-10-9-22(14-20(23)24)13-19-6-4-5-17(3)21-19/h4-8,11H,9-10,12-14H2,1-3H3
• InChIKey: PSNXCNDESDTFGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3893216
• LogD (pH = 7.4): 2.6044497
• Log P: 2.607996
• 摩尔折射率: 96.9393 cm^3
• 极化性: 37.380024 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 2.47
• LOG S: -2.37
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4