2-[2-(benzyloxy)phenyl]-1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]ethan-1-one

• ChemBase编号: 473021
• 分子式: C22H27NO4
• 平均质量: 369.45408
• 单一同位素质量: 369.19400835
• SMILES: N1(C(=O)Cc2c(OCc3ccccc3)cccc2)C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)Cc1ccccc1OCc1ccccc1
• InChI: InChI=1S/C22H27NO4/c1-2-22(26)12-13-23(15-20(22)24)21(25)14-18-10-6-7-11-19(18)27-16-17-8-4-3-5-9-17/h3-11,20,24,26H,2,12-16H2,1H3/t20-,22-/m1/s1
• InChIKey: ZHHULQZYYGBMND-IFMALSPDSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(benzyloxy)phenyl]-1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[2-(benzyloxy)phenyl]-1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]ethanone
• 别名: (3R*,4R*)-1-{[2-(benzyloxy)phenyl]acetyl}-4-ethylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.381902
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2490695
• LogD (pH = 7.4): 2.249069
• Log P: 2.2490695
• 摩尔折射率: 104.0406 cm^3
• 极化性: 40.724884 Å^3
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.85
• LOG S: -4.33
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 6