5-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carbonyl]-2,2-dimethylthiomorpholin-3-one

• ChemBase编号: 499227
• 分子式: C18H25N3O3S
• 平均质量: 363.4744
• 单一同位素质量: 363.16166268
• SMILES: N1C(C(=O)N2CCC(c3ncc(cc3)C)(CC2)O)CSC(C1=O)(C)C
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)C1CSC(C(=O)N1)(C)C
• InChI: InChI=1S/C18H25N3O3S/c1-12-4-5-14(19-10-12)18(24)6-8-21(9-7-18)15(22)13-11-25-17(2,3)16(23)20-13/h4-5,10,13,24H,6-9,11H2,1-3H3,(H,20,23)
• InChIKey: WSORIJRYFSYUCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carbonyl]-2,2-dimethylthiomorpholin-3-one
• IUPAC传统名: 5-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carbonyl]-2,2-dimethylthiomorpholin-3-one
• 别名: 5-{[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]carbonyl}-2,2-dimethylthiomorpholin-3-one

理论计算性质

JChem

• Acid pKa: 10.886307
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.23693989
• LogD (pH = 7.4): 0.35367265
• Log P: 0.35553196
• 摩尔折射率: 97.4685 cm^3
• 极化性: 37.96241 Å^3
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.48
• LOG S: -2.75
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 2