1-{3-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidine-1-carbonyl]phenyl}ethan-1-one

• ChemBase编号: 791726
• 分子式: C18H25NO4
• 平均质量: 319.3954
• 单一同位素质量: 319.17835829
• SMILES: N1(C(=O)c2cc(C(=O)C)ccc2)C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)c1cccc(c1)C(=O)C
• InChI: InChI=1S/C18H25NO4/c1-13-12-19(9-7-18(13,22)8-10-23-3)17(21)16-6-4-5-15(11-16)14(2)20/h4-6,11,13,22H,7-10,12H2,1-3H3/t13-,18-/m1/s1
• InChIKey: HCLFTPDSJNFPSB-FZKQIMNGSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidine-1-carbonyl]phenyl}ethan-1-one
• IUPAC传统名: 1-{3-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidine-1-carbonyl]phenyl}ethanone
• 别名: 1-(3-{[(3R*,4R*)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]carbonyl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.3897705
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5630217
• LogD (pH = 7.4): 0.56302184
• Log P: 0.56302184
• 摩尔折射率: 89.2718 cm^3
• 极化性: 34.06462 Å^3
• 极化表面积: 66.84 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: 4
• 质子供体: 1
• Log P: 0.21
• LOG S: -1.71
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5