(2R,3R)-2-(3,4-dimethoxyphenyl)-1-ethyl-6-oxopiperidine-3-carboxylic acid

• ChemBase编号: 122725
• 分子式: C16H21NO5
• 平均质量: 307.34164
• 单一同位素质量: 307.14197278
• SMILES: N1([C@H]([C@H](C(=O)O)CCC1=O)c1cc(c(cc1)OC)OC)CC
• Canonical SMILES: CCN1C(=O)CC[C@H]([C@@H]1c1ccc(c(c1)OC)OC)C(=O)O
• InChI: InChI=1S/C16H21NO5/c1-4-17-14(18)8-6-11(16(19)20)15(17)10-5-7-12(21-2)13(9-10)22-3/h5,7,9,11,15H,4,6,8H2,1-3H3,(H,19,20)/t11-,15+/m1/s1
• InChIKey: PNRDNHRKDCHUOI-ABAIWWIYSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-2-(3,4-dimethoxyphenyl)-1-ethyl-6-oxopiperidine-3-carboxylic acid
• IUPAC传统名: (2R,3R)-2-(3,4-dimethoxyphenyl)-1-ethyl-6-oxopiperidine-3-carboxylic acid
• 别名: (2R,3R)-2-(3,4-dimethoxyphenyl)-1-ethyl-6-oxopiperidine-3-carboxylic acid

登记号

• PubChem SID: 162217078
• PubChem CID: 8027266

理论计算性质

• Acid pKa: 4.0445156
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.17380744
• LogD (pH = 7.4): -1.8399944
• Log P: 1.2929931
• 摩尔折射率: 79.7993 cm^3
• 极化性: 31.139612 Å^3
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true