(3R,4R)-4-ethyl-1-{2-[(3-fluoro-4-methylphenyl)methyl]benzoyl}piperidine-3,4-diol

• ChemBase编号: 539548
• 分子式: C22H26FNO3
• 平均质量: 371.4451432
• 单一同位素质量: 371.18967192
• SMILES: N1(C(=O)c2c(Cc3cc(c(cc3)C)F)cccc2)C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)c1ccccc1Cc1ccc(c(c1)F)C
• InChI: InChI=1S/C22H26FNO3/c1-3-22(27)10-11-24(14-20(22)25)21(26)18-7-5-4-6-17(18)12-16-9-8-15(2)19(23)13-16/h4-9,13,20,25,27H,3,10-12,14H2,1-2H3/t20-,22-/m1/s1
• InChIKey: SSIVRXLZWRDROZ-IFMALSPDSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-ethyl-1-{2-[(3-fluoro-4-methylphenyl)methyl]benzoyl}piperidine-3,4-diol
• IUPAC传统名: (3R,4R)-4-ethyl-1-{2-[(3-fluoro-4-methylphenyl)methyl]benzoyl}piperidine-3,4-diol
• 别名: (3R*,4R*)-4-ethyl-1-[2-(3-fluoro-4-methylbenzyl)benzoyl]piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.381537
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4500194
• LogD (pH = 7.4): 3.4500191
• Log P: 3.4500196
• 摩尔折射率: 103.9082 cm^3
• 极化性: 39.34748 Å^3
• 极化表面积: 60.77 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: 3
• 质子供体: 2
• Log P: 2.85
• LOG S: -4.34
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4