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

• ChemBase编号: 471630
• 分子式: C16H25N3O2S
• 平均质量: 323.4536
• 单一同位素质量: 323.16674806
• SMILES: N1(C(=O)C(CCSC)O)CCN(Cc2ncccc2C)CC1
• Canonical SMILES: CSCCC(C(=O)N1CCN(CC1)Cc1ncccc1C)O
• InChI: InChI=1S/C16H25N3O2S/c1-13-4-3-6-17-14(13)12-18-7-9-19(10-8-18)16(21)15(20)5-11-22-2/h3-4,6,15,20H,5,7-12H2,1-2H3
• InChIKey: BRFBZZNBCSJDIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.144046
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.31637958
• LogD (pH = 7.4): 0.7588582
• Log P: 0.76882195
• 摩尔折射率: 90.5689 cm^3
• 极化性: 35.29538 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.73
• LOG S: -0.88
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6