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

• ChemBase编号: 863825
• 分子式: C14H18FNO4
• 平均质量: 283.2954232
• 单一同位素质量: 283.12198628
• SMILES: N1(C(=O)Cc2cc(c(cc2)O)F)C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: O=C(N1CC[C@@]([C@H](C1)O)(C)O)Cc1ccc(c(c1)F)O
• InChI: InChI=1S/C14H18FNO4/c1-14(20)4-5-16(8-12(14)18)13(19)7-9-2-3-11(17)10(15)6-9/h2-3,6,12,17-18,20H,4-5,7-8H2,1H3/t12-,14+/m0/s1
• InChIKey: RCSLQDJZCRKNQX-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-fluoro-4-hydroxyphenyl)ethan-1-one
• IUPAC传统名: 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-(3-fluoro-4-hydroxyphenyl)ethanone
• 别名: (3S*,4R*)-1-[(3-fluoro-4-hydroxyphenyl)acetyl]-4-methylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 8.406901
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.0016519714
• LogD (pH = 7.4): -0.041567605
• Log P: -0.0011181823
• 摩尔折射率: 70.6381 cm^3
• 极化性: 27.155613 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: 0.24
• LOG S: -0.89
• 极化表面积: 81.0 Å^2
• 可自由旋转的化学键: 2