4,6-dimethyl-3-[4-(thiophen-3-ylmethyl)piperazine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 834257
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1CCN(Cc2cscc2)CC1
• Canonical SMILES: Cc1cc(C)[nH]c(=O)c1C(=O)N1CCN(CC1)Cc1cscc1
• InChI: InChI=1S/C17H21N3O2S/c1-12-9-13(2)18-16(21)15(12)17(22)20-6-4-19(5-7-20)10-14-3-8-23-11-14/h3,8-9,11H,4-7,10H2,1-2H3,(H,18,21)
• InChIKey: OUNSJAOOVCGRRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-3-[4-(thiophen-3-ylmethyl)piperazine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 4,6-dimethyl-3-[4-(thiophen-3-ylmethyl)piperazine-1-carbonyl]-1H-pyridin-2-one
• 别名: 4,6-dimethyl-3-{[4-(3-thienylmethyl)-1-piperazinyl]carbonyl}-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 11.033959
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.22271208
• LogD (pH = 7.4): 0.95547086
• Log P: 1.0419831
• 摩尔折射率: 93.6048 cm^3
• 极化性: 34.931366 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 0.81
• LOG S: -2.31
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3