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

• ChemBase编号: 787918
• 分子式: C18H26N2O5
• 平均质量: 350.40944
• 单一同位素质量: 350.18417194
• SMILES: N1(C(=O)c2cc(OCC(=O)N)ccc2)C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)c1cccc(c1)OCC(=O)N
• InChI: InChI=1S/C18H26N2O5/c1-13-11-20(8-6-18(13,23)7-9-24-2)17(22)14-4-3-5-15(10-14)25-12-16(19)21/h3-5,10,13,23H,6-9,11-12H2,1-2H3,(H2,19,21)/t13-,18-/m1/s1
• InChIKey: KTAJGESNGIPURP-FZKQIMNGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.326271
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.4812564
• LogD (pH = 7.4): -0.48125628
• Log P: -0.48125625
• 摩尔折射率: 93.239 cm^3
• 极化性: 35.93914 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: -0.33
• LOG S: -2.78
• 极化表面积: 102.09 Å^2
• 可自由旋转的化学键: 7