2-hydroxy-1-[4-(3-methylpyridin-2-yl)piperazin-1-yl]-4-(methylsulfanyl)butan-1-one

• ChemBase编号: 726498
• 分子式: C15H23N3O2S
• 平均质量: 309.42702
• 单一同位素质量: 309.15109799
• SMILES: N1(C(=O)C(CCSC)O)CCN(c2ncccc2C)CC1
• Canonical SMILES: CSCCC(C(=O)N1CCN(CC1)c1ncccc1C)O
• InChI: InChI=1S/C15H23N3O2S/c1-12-4-3-6-16-14(12)17-7-9-18(10-8-17)15(20)13(19)5-11-21-2/h3-4,6,13,19H,5,7-11H2,1-2H3
• InChIKey: LMLJKHOLZRUXRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-1-[4-(3-methylpyridin-2-yl)piperazin-1-yl]-4-(methylsulfanyl)butan-1-one
• IUPAC传统名: 2-hydroxy-1-[4-(3-methylpyridin-2-yl)piperazin-1-yl]-4-(methylsulfanyl)butan-1-one
• 别名: 1-[4-(3-methyl-2-pyridinyl)-1-piperazinyl]-4-(methylthio)-1-oxo-2-butanol

理论计算性质

JChem

• Acid pKa: 13.144038
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2893041
• LogD (pH = 7.4): 1.3333861
• Log P: 1.4484546
• 摩尔折射率: 87.2905 cm^3
• 极化性: 33.077404 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.37
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5