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

• ChemBase编号: 611044
• 分子式: C13H25NO4
• 平均质量: 259.3419
• 单一同位素质量: 259.17835829
• SMILES: N1(C(=O)COCC)C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)COCC
• InChI: InChI=1S/C13H25NO4/c1-4-18-10-12(15)14-7-5-13(16,6-8-17-3)11(2)9-14/h11,16H,4-10H2,1-3H3/t11-,13-/m1/s1
• InChIKey: KRBMPTPIMCSCPT-DGCLKSJQSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-ethoxy-1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]ethanone
• 别名: (3R*,4R*)-1-(ethoxyacetyl)-4-(2-methoxyethyl)-3-methyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.403962
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6661137
• LogD (pH = 7.4): -0.66611373
• Log P: -0.6661137
• 摩尔折射率: 69.4005 cm^3
• 极化性: 27.196316 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.08
• LOG S: -1.16
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6