1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one

• ChemBase编号: 563104
• 分子式: C17H26N2O3S
• 平均质量: 338.46494
• 单一同位素质量: 338.1664137
• SMILES: N1(C(=O)Cc2nc(sc2)C)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: O=C(N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1)Cc1csc(n1)C
• InChI: InChI=1S/C17H26N2O3S/c1-12-10-19(16(20)9-15-11-23-13(2)18-15)6-5-17(12,21)14-3-7-22-8-4-14/h11-12,14,21H,3-10H2,1-2H3/t12-,17+/m1/s1
• InChIKey: YKLLSYNGUXNQQY-PXAZEXFGSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
• 别名: (3R*,4R*)-3-methyl-1-[(2-methyl-1,3-thiazol-4-yl)acetyl]-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.271402
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.56069285
• LogD (pH = 7.4): 0.562033
• Log P: 0.56205016
• 摩尔折射率: 89.5821 cm^3
• 极化性: 34.91087 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 3