1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-(3-hydroxyphenyl)ethan-1-one

• ChemBase编号: 499918
• 分子式: C14H19NO4
• 平均质量: 265.30496
• 单一同位素质量: 265.13140809
• SMILES: N1(C(=O)Cc2cc(O)ccc2)C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: Oc1cccc(c1)CC(=O)N1CC[C@@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C14H19NO4/c1-14(19)5-6-15(9-12(14)17)13(18)8-10-3-2-4-11(16)7-10/h2-4,7,12,16-17,19H,5-6,8-9H2,1H3/t12-,14+/m0/s1
• InChIKey: LSVLXWRHQOPFFJ-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-(3-hydroxyphenyl)ethan-1-one
• IUPAC传统名: 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-(3-hydroxyphenyl)ethanone
• 别名: (3S*,4R*)-1-[(3-hydroxyphenyl)acetyl]-4-methylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 9.43802
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.14386995
• LogD (pH = 7.4): -0.1477576
• Log P: -0.14382012
• 摩尔折射率: 70.4217 cm^3
• 极化性: 27.411903 Å^3
• 极化表面积: 81.0 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.01
• LOG S: -0.56
• 极化表面积: 81.0 Å^2
• 可自由旋转的化学键: 2