1-methyl-5-[4-(thian-4-yl)piperazine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 535379
• 分子式: C16H23N3O2S
• 平均质量: 321.43772
• 单一同位素质量: 321.15109799
• SMILES: c1(C(=O)N2CCN(CC2)C2CCSCC2)cn(c(=O)cc1)C
• Canonical SMILES: O=C(c1ccc(=O)n(c1)C)N1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C16H23N3O2S/c1-17-12-13(2-3-15(17)20)16(21)19-8-6-18(7-9-19)14-4-10-22-11-5-14/h2-3,12,14H,4-11H2,1H3
• InChIKey: XXVGPQDZNARVRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-[4-(thian-4-yl)piperazine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-methyl-5-[4-(thian-4-yl)piperazine-1-carbonyl]pyridin-2-one
• 别名: 1-methyl-5-{[4-(tetrahydro-2H-thiopyran-4-yl)piperazin-1-yl]carbonyl}pyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.3615248
• LogD (pH = 7.4): -0.61027336
• Log P: 0.015781168
• 摩尔折射率: 91.06 cm^3
• 极化性: 34.54103 Å^3
• 极化表面积: 43.86 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: 0
• Log P: -0.15
• LOG S: -2.73
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 2