(3R,4R)-1-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol

• ChemBase编号: 567891
• 分子式: C18H28N2O3S
• 平均质量: 352.49152
• 单一同位素质量: 352.18206377
• SMILES: c1(C(=O)N2C[C@H]([C@@](CC2)(C2CCOCC2)O)C)c(nc(s1)C)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1)C
• InChI: InChI=1S/C18H28N2O3S/c1-4-15-16(24-13(3)19-15)17(21)20-8-7-18(22,12(2)11-20)14-5-9-23-10-6-14/h12,14,22H,4-11H2,1-3H3/t12-,18+/m1/s1
• InChIKey: SXYCNNKPTTVSKM-XIKOKIGWSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-1-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• 别名: (3R*,4R*)-1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)carbonyl]-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.271369
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.160303
• LogD (pH = 7.4): 1.1603788
• Log P: 1.1603799
• 摩尔折射率: 94.9052 cm^3
• 极化性: 36.473038 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: 0.8
• LOG S: -2.45
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 3