2-{3-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidine-1-carbonyl]phenoxy}acetamide

• ChemBase编号: 642110
• 分子式: C16H22N2O5
• 平均质量: 322.35628
• 单一同位素质量: 322.15287181
• SMILES: N1(C(=O)c2cc(OCC(=O)N)ccc2)C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)c1cccc(c1)OCC(=O)N
• InChI: InChI=1S/C16H22N2O5/c1-2-16(22)6-7-18(9-13(16)19)15(21)11-4-3-5-12(8-11)23-10-14(17)20/h3-5,8,13,19,22H,2,6-7,9-10H2,1H3,(H2,17,20)/t13-,16-/m1/s1
• InChIKey: XDMVDBGCQMJOJM-CZUORRHYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidine-1-carbonyl]phenoxy}acetamide
• IUPAC传统名: 2-{3-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidine-1-carbonyl]phenoxy}acetamide
• 别名: 2-(3-{[(3R*,4R*)-4-ethyl-3,4-dihydroxypiperidin-1-yl]carbonyl}phenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 13.373531
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.78452843
• LogD (pH = 7.4): -0.7845288
• Log P: -0.7845284
• 摩尔折射率: 83.2834 cm^3
• 极化性: 32.208515 Å^3
• 极化表面积: 113.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.46
• LOG S: -2.47
• 极化表面积: 113.09 Å^2
• 可自由旋转的化学键: 5