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

• ChemBase编号: 426164
• 分子式: C19H29NO5
• 平均质量: 351.43726
• 单一同位素质量: 351.20457303
• SMILES: N1(C(=O)Cc2c(cc(cc2)OC)OC)C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)Cc1ccc(cc1OC)OC
• InChI: InChI=1S/C19H29NO5/c1-14-13-20(9-7-19(14,22)8-10-23-2)18(21)11-15-5-6-16(24-3)12-17(15)25-4/h5-6,12,14,22H,7-11,13H2,1-4H3/t14-,19-/m1/s1
• InChIKey: PGYYSMRZFVJNHH-AUUYWEPGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.403967
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6701971
• LogD (pH = 7.4): 0.6701971
• Log P: 0.6701972
• 摩尔折射率: 95.8468 cm^3
• 极化性: 37.429897 Å^3
• 极化表面积: 68.23 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: 1
• Log P: 1.13
• LOG S: -2.73
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 7