1,4,6-trimethyl-3-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 441142
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)N1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: Cc1cc(C)n(c(=O)c1C(=O)N1CCN(CC1)Cc1ncccc1C)C
• InChI: InChI=1S/C20H26N4O2/c1-14-6-5-7-21-17(14)13-23-8-10-24(11-9-23)20(26)18-15(2)12-16(3)22(4)19(18)25/h5-7,12H,8-11,13H2,1-4H3
• InChIKey: KOVRVOSIIMMAGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,4,6-trimethyl-3-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 1,4,6-trimethyl-3-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}pyridin-2-one
• 别名: 1,4,6-trimethyl-3-({4-[(3-methyl-2-pyridinyl)methyl]-1-piperazinyl}carbonyl)-2(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.2806834
• LogD (pH = 7.4): 0.84722364
• Log P: 0.8624381
• 摩尔折射率: 103.7578 cm^3
• 极化性: 38.977028 Å^3
• 极化表面积: 56.75 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: 4
• 质子供体: 0
• Log P: 0.45
• LOG S: -0.87
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3