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

• ChemBase编号: 755191
• 分子式: C17H26N2O4
• 平均质量: 322.39934
• 单一同位素质量: 322.18925732
• SMILES: c1(C(=O)N2C[C@H]([C@@](CC2)(C2CCOCC2)O)C)ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C17H26N2O4/c1-3-14-15(18-11-23-14)16(20)19-7-6-17(21,12(2)10-19)13-4-8-22-9-5-13/h11-13,21H,3-10H2,1-2H3/t12-,17+/m1/s1
• InChIKey: KIQXEKQOXFTEBI-PXAZEXFGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(5-ethyl-1,3-oxazole-4-carbonyl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-1-(5-ethyl-1,3-oxazole-4-carbonyl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• 别名: (3R*,4R*)-1-[(5-ethyl-1,3-oxazol-4-yl)carbonyl]-3-methyl-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): 0.46400234
• LogD (pH = 7.4): 0.4640023
• Log P: 0.46400237
• 摩尔折射率: 86.2647 cm^3
• 极化性: 32.931225 Å^3
• 极化表面积: 75.8 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: 5
• 质子供体: 1
• Log P: -0.18
• LOG S: -2.71
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 3