1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-3-(methylsulfanyl)propan-1-one

• ChemBase编号: 572761
• 分子式: C15H22N2O2S
• 平均质量: 294.41238
• 单一同位素质量: 294.14019895
• SMILES: N1(C(=O)CCSC)CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: CSCCC(=O)N1CCC(CC1)(O)c1ccc(cn1)C
• InChI: InChI=1S/C15H22N2O2S/c1-12-3-4-13(16-11-12)15(19)6-8-17(9-7-15)14(18)5-10-20-2/h3-4,11,19H,5-10H2,1-2H3
• InChIKey: GRNHRVGIUDPTPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-3-(methylsulfanyl)propan-1-one
• IUPAC传统名: 1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-3-(methylsulfanyl)propan-1-one
• 别名: 4-(5-methylpyridin-2-yl)-1-[3-(methylthio)propanoyl]piperidin-4-ol

理论计算性质

JChem

• LogD (pH = 5.5): 1.0045177
• LogD (pH = 7.4): 1.1213744
• Log P: 1.1231078
• 摩尔折射率: 82.0793 cm^3
• 极化性: 31.925402 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.397594
• 质子受体: 3
• 质子供体: 1

Provided by Chembridge

• Log P: 0.83
• LOG S: -2.06
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1