(3R,4R)-3-methyl-1-(2-methyl-1,3-thiazole-4-carbonyl)-4-(oxan-4-yl)piperidin-4-ol

• ChemBase编号: 487570
• 分子式: C16H24N2O3S
• 平均质量: 324.43836
• 单一同位素质量: 324.15076364
• SMILES: c1(nc(sc1)C)C(=O)N1C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: Cc1scc(n1)C(=O)N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C16H24N2O3S/c1-11-9-18(15(19)14-10-22-12(2)17-14)6-5-16(11,20)13-3-7-21-8-4-13/h10-11,13,20H,3-9H2,1-2H3/t11-,16+/m1/s1
• InChIKey: WLTNOMBRGPDORV-BZNIZROVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-methyl-1-(2-methyl-1,3-thiazole-4-carbonyl)-4-(oxan-4-yl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-3-methyl-1-(2-methyl-1,3-thiazole-4-carbonyl)-4-(oxan-4-yl)piperidin-4-ol
• 别名: (3R*,4R*)-3-methyl-1-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.271367
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5818818
• LogD (pH = 7.4): 0.5818847
• Log P: 0.5818848
• 摩尔折射率: 85.5307 cm^3
• 极化性: 32.88632 Å^3
• 极化表面积: 62.66 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: 1
• Log P: -0.19
• LOG S: -2.71
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 2