(3R,4R)-4-ethyl-1-[2-(2-phenylethoxy)benzoyl]piperidine-3,4-diol

• ChemBase编号: 725428
• 分子式: C22H27NO4
• 平均质量: 369.45408
• 单一同位素质量: 369.19400835
• SMILES: C(=O)(N1C[C@H]([C@@](CC1)(O)CC)O)c1c(OCCc2ccccc2)cccc1
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)c1ccccc1OCCc1ccccc1
• InChI: InChI=1S/C22H27NO4/c1-2-22(26)13-14-23(16-20(22)24)21(25)18-10-6-7-11-19(18)27-15-12-17-8-4-3-5-9-17/h3-11,20,24,26H,2,12-16H2,1H3/t20-,22-/m1/s1
• InChIKey: MZCSOHWBNJLNOF-IFMALSPDSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-ethyl-1-[2-(2-phenylethoxy)benzoyl]piperidine-3,4-diol
• IUPAC传统名: (3R,4R)-4-ethyl-1-[2-(2-phenylethoxy)benzoyl]piperidine-3,4-diol
• 别名: (3R*,4R*)-4-ethyl-1-[2-(2-phenylethoxy)benzoyl]piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.3815365
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5575652
• LogD (pH = 7.4): 2.5575647
• Log P: 2.5575652
• 摩尔折射率: 104.7442 cm^3
• 极化性: 40.43868 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: 2.5
• LOG S: -4.03
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 6