2-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide

• ChemBase编号: 747697
• 分子式: C18H28N2O4
• 平均质量: 336.42592
• 单一同位素质量: 336.20490739
• SMILES: N1(C[C@H]([C@@](CC1)(O)CC)O)CC(=O)NCCc1ccc(cc1)OC
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)CC(=O)NCCc1ccc(cc1)OC
• InChI: InChI=1S/C18H28N2O4/c1-3-18(23)9-11-20(12-16(18)21)13-17(22)19-10-8-14-4-6-15(24-2)7-5-14/h4-7,16,21,23H,3,8-13H2,1-2H3,(H,19,22)/t16-,18-/m1/s1
• InChIKey: PZUKGJWTJKZYSH-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
• IUPAC传统名: 2-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
• 别名: 2-[(3R*,4R*)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.389727
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.1679033
• LogD (pH = 7.4): 0.21663141
• Log P: 0.37121326
• 摩尔折射率: 92.606 cm^3
• 极化性: 36.35633 Å^3
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.6
• LOG S: -3.02
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 7