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

• ChemBase编号: 469636
• 分子式: C19H24N2O2S
• 平均质量: 344.47106
• 单一同位素质量: 344.15584902
• SMILES: N1(C(=O)C(CCSC)O)CCN(c2cc3c(cc2)cccc3)CC1
• Canonical SMILES: CSCCC(C(=O)N1CCN(CC1)c1ccc2c(c1)cccc2)O
• InChI: InChI=1S/C19H24N2O2S/c1-24-13-8-18(22)19(23)21-11-9-20(10-12-21)17-7-6-15-4-2-3-5-16(15)14-17/h2-7,14,18,22H,8-13H2,1H3
• InChIKey: DRAROKCXOAFVLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.144038
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.543887
• LogD (pH = 7.4): 2.5476756
• Log P: 2.547725
• 摩尔折射率: 100.5429 cm^3
• 极化性: 39.713345 Å^3
• 极化表面积: 43.78 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: 2
• 质子供体: 1
• Log P: 2.76
• LOG S: -4.07
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5