(3R,4R)-4-(2-methoxyethyl)-3-methyl-1-(5-methyl-1,3-oxazole-4-carbonyl)piperidin-4-ol

• ChemBase编号: 453095
• 分子式: C14H22N2O4
• 平均质量: 282.33548
• 单一同位素质量: 282.15795719
• SMILES: c1(C(=O)N2C[C@H]([C@@](CC2)(CCOC)O)C)ncoc1C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)c1ncoc1C
• InChI: InChI=1S/C14H22N2O4/c1-10-8-16(6-4-14(10,18)5-7-19-3)13(17)12-11(2)20-9-15-12/h9-10,18H,4-8H2,1-3H3/t10-,14-/m1/s1
• InChIKey: HHGJTSPAYMTZKD-QMTHXVAHSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(2-methoxyethyl)-3-methyl-1-(5-methyl-1,3-oxazole-4-carbonyl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-4-(2-methoxyethyl)-3-methyl-1-(5-methyl-1,3-oxazole-4-carbonyl)piperidin-4-ol
• 别名: (3R*,4R*)-4-(2-methoxyethyl)-3-methyl-1-[(5-methyl-1,3-oxazol-4-yl)carbonyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.403933
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.46732265
• LogD (pH = 7.4): -0.46732268
• Log P: -0.46732262
• 摩尔折射率: 74.3561 cm^3
• 极化性: 28.157768 Å^3
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.15
• LOG S: -1.59
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 4