1-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-2-(3,4-dimethoxyphenyl)ethan-1-one

• ChemBase编号: 570906
• 分子式: C15H21NO5
• 平均质量: 295.33094
• 单一同位素质量: 295.14197278
• SMILES: N1(C(=O)Cc2cc(c(cc2)OC)OC)C[C@@H]([C@H](CC1)O)O
• Canonical SMILES: COc1cc(ccc1OC)CC(=O)N1CC[C@@H]([C@H](C1)O)O
• InChI: InChI=1S/C15H21NO5/c1-20-13-4-3-10(7-14(13)21-2)8-15(19)16-6-5-11(17)12(18)9-16/h3-4,7,11-12,17-18H,5-6,8-9H2,1-2H3/t11-,12-/m0/s1
• InChIKey: JYDGYUHJQPSQTK-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-2-(3,4-dimethoxyphenyl)ethan-1-one
• IUPAC传统名: 1-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
• 别名: (3S*,4S*)-1-[(3,4-dimethoxyphenyl)acetyl]piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.646369
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.43617404
• LogD (pH = 7.4): -0.43617424
• Log P: -0.436174
• 摩尔折射率: 76.729 cm^3
• 极化性: 30.02493 Å^3
• 极化表面积: 79.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.05
• LOG S: -1.31
• 极化表面积: 79.23 Å^2
• 可自由旋转的化学键: 4