2-{4-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidine-1-carbonyl]phenoxy}acetamide

• ChemBase编号: 699502
• 分子式: C18H26N2O5
• 平均质量: 350.40944
• 单一同位素质量: 350.18417194
• SMILES: N1(C(=O)c2ccc(OCC(=O)N)cc2)C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)c1ccc(cc1)OCC(=O)N
• InChI: InChI=1S/C18H26N2O5/c1-13-11-20(9-7-18(13,23)8-10-24-2)17(22)14-3-5-15(6-4-14)25-12-16(19)21/h3-6,13,23H,7-12H2,1-2H3,(H2,19,21)/t13-,18-/m1/s1
• InChIKey: QIAJLHLJTHMRKJ-FZKQIMNGSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidine-1-carbonyl]phenoxy}acetamide
• IUPAC传统名: 2-{4-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidine-1-carbonyl]phenoxy}acetamide
• 别名: 2-(4-{[(3R*,4R*)-4-hydroxy-4-(2-methoxyethyl)-3-methyl-1-piperidinyl]carbonyl}phenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 14.279199
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.48125646
• LogD (pH = 7.4): -0.48125628
• Log P: -0.48125625
• 摩尔折射率: 93.239 cm^3
• 极化性: 35.938564 Å^3
• 极化表面积: 102.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.37
• LOG S: -2.75
• 极化表面积: 102.09 Å^2
• 可自由旋转的化学键: 7