1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethan-1-one

• ChemBase编号: 466257
• 分子式: C15H24N2O3S2
• 平均质量: 344.49266
• 单一同位素质量: 344.12283464
• SMILES: N1(C(=O)CSc2nc(cs2)C)C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)CSc1scc(n1)C
• InChI: InChI=1S/C15H24N2O3S2/c1-11-8-17(6-4-15(11,19)5-7-20-3)13(18)10-22-14-16-12(2)9-21-14/h9,11,19H,4-8,10H2,1-3H3/t11-,15-/m1/s1
• InChIKey: BDLHKDIHYHXGIX-IAQYHMDHSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone
• 别名: (3R*,4R*)-4-(2-methoxyethyl)-3-methyl-1-{[(4-methyl-1,3-thiazol-2-yl)thio]acetyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.403947
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6170309
• LogD (pH = 7.4): 0.6170704
• Log P: 0.6170709
• 摩尔折射率: 89.8771 cm^3
• 极化性: 35.04428 Å^3
• 极化表面积: 62.66 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: 1.87
• LOG S: -3.31
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 6