1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethan-1-one

• ChemBase编号: 602401
• 分子式: C14H23N3O4
• 平均质量: 297.35012
• 单一同位素质量: 297.16885623
• SMILES: c1(CC(=O)N2C[C@H]([C@@](CC2)(CCOC)O)C)nonc1C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)Cc1nonc1C
• InChI: InChI=1S/C14H23N3O4/c1-10-9-17(6-4-14(10,19)5-7-20-3)13(18)8-12-11(2)15-21-16-12/h10,19H,4-9H2,1-3H3/t10-,14-/m1/s1
• InChIKey: IJISULUQGFYRKI-QMTHXVAHSA-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-1,2,5-oxadiazol-3-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
• 别名: (3R*,4R*)-4-(2-methoxyethyl)-3-methyl-1-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.403967
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9083945
• LogD (pH = 7.4): -0.9083946
• Log P: -0.9083945
• 摩尔折射率: 77.5105 cm^3
• 极化性: 29.358393 Å^3
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.6
• LOG S: -2.17
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 5