(3S,4R)-1-{4-[(2-fluorophenyl)methoxy]benzoyl}-4-methylpiperidine-3,4-diol

• ChemBase编号: 397422
• 分子式: C20H22FNO4
• 平均质量: 359.3913832
• 单一同位素质量: 359.15328641
• SMILES: N1(C(=O)c2ccc(OCc3c(F)cccc3)cc2)C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: O=C(N1CC[C@@]([C@H](C1)O)(C)O)c1ccc(cc1)OCc1ccccc1F
• InChI: InChI=1S/C20H22FNO4/c1-20(25)10-11-22(12-18(20)23)19(24)14-6-8-16(9-7-14)26-13-15-4-2-3-5-17(15)21/h2-9,18,23,25H,10-13H2,1H3/t18-,20+/m0/s1
• InChIKey: SLSFFEHKBDEBKV-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-{4-[(2-fluorophenyl)methoxy]benzoyl}-4-methylpiperidine-3,4-diol
• IUPAC传统名: (3S,4R)-1-{4-[(2-fluorophenyl)methoxy]benzoyl}-4-methylpiperidine-3,4-diol
• 别名: (3S*,4R*)-1-{4-[(2-fluorobenzyl)oxy]benzoyl}-4-methylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.46609
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8890835
• LogD (pH = 7.4): 1.8890833
• Log P: 1.8890836
• 摩尔折射率: 95.6816 cm^3
• 极化性: 36.522682 Å^3
• 极化表面积: 70.0 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: 4
• 质子供体: 2
• Log P: 2.05
• LOG S: -3.57
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 4