2-(2,3-dimethoxyphenyl)-1-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 399002
• 分子式: C21H32N2O4
• 平均质量: 376.48978
• 单一同位素质量: 376.23620751
• SMILES: N1(C(=O)Cc2c(c(OC)ccc2)OC)C[C@@H](CN2CCCC2)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCCC2)CN(C1)C(=O)Cc1cccc(c1OC)OC
• InChI: InChI=1S/C21H32N2O4/c1-26-19-7-5-6-18(21(19)27-2)11-20(25)23-13-16(10-17(14-23)15-24)12-22-8-3-4-9-22/h5-7,16-17,24H,3-4,8-15H2,1-2H3/t16-,17-/m1/s1
• InChIKey: HLXGUWCEJKDVHA-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dimethoxyphenyl)-1-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2,3-dimethoxyphenyl)-1-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
• 别名: [(3R*,5R*)-1-[(2,3-dimethoxyphenyl)acetyl]-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.430076
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5557795
• LogD (pH = 7.4): -1.307274
• Log P: 0.8406731
• 摩尔折射率: 105.9204 cm^3
• 极化性: 41.204292 Å^3
• 极化表面积: 62.24 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: 1.23
• LOG S: -3.38
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 7