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

• ChemBase编号: 498472
• 分子式: C16H23N3O3S
• 平均质量: 337.43712
• 单一同位素质量: 337.14601261
• SMILES: c1(cc(=O)c(c[nH]1)OC)C(=O)N1CCN(CC1)C1CCSCC1
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)N1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C16H23N3O3S/c1-22-15-11-17-13(10-14(15)20)16(21)19-6-4-18(5-7-19)12-2-8-23-9-3-12/h10-12H,2-9H2,1H3,(H,17,20)
• InChIKey: OLWSTXQNXJLSAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.2480545
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.543466
• LogD (pH = 7.4): -0.090996936
• Log P: 0.10757052
• 摩尔折射率: 93.7591 cm^3
• 极化性: 35.25243 Å^3
• 极化表面积: 61.88 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: 1
• Log P: -0.9
• LOG S: -2.2
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 3