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

• ChemBase编号: 708027
• 分子式: C17H25N3O2S
• 平均质量: 335.4643
• 单一同位素质量: 335.16674806
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1CCN(CC1)C1CCSCC1
• Canonical SMILES: O=C(c1c(C)cc([nH]c1=O)C)N1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C17H25N3O2S/c1-12-11-13(2)18-16(21)15(12)17(22)20-7-5-19(6-8-20)14-3-9-23-10-4-14/h11,14H,3-10H2,1-2H3,(H,18,21)
• InChIKey: SERNCJJWEQYOMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.034264
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9875634
• LogD (pH = 7.4): -0.2363997
• Log P: 0.3897283
• 摩尔折射率: 96.3395 cm^3
• 极化性: 36.380062 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.68
• LOG S: -2.23
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 2