N-{3-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-3-oxopropyl}-4-fluorobenzamide

• ChemBase编号: 367105
• 分子式: C17H23FN2O4
• 平均质量: 338.3739232
• 单一同位素质量: 338.16418545
• SMILES: N1(C(=O)CCNC(=O)c2ccc(cc2)F)C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)CCNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C17H23FN2O4/c1-2-17(24)8-10-20(11-14(17)21)15(22)7-9-19-16(23)12-3-5-13(18)6-4-12/h3-6,14,21,24H,2,7-11H2,1H3,(H,19,23)/t14-,17-/m1/s1
• InChIKey: DCIAORSENBSJQC-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-3-oxopropyl}-4-fluorobenzamide
• IUPAC传统名: N-{3-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-3-oxopropyl}-4-fluorobenzamide
• 别名: N-{3-[(3R*,4R*)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-3-oxopropyl}-4-fluorobenzamide

理论计算性质

JChem

• 极化性: 33.06342 Å^3
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.364122
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.02346664
• LogD (pH = 7.4): -0.023466824
• Log P: -0.02346635
• 摩尔折射率: 86.6327 cm^3

Provided by Chembridge

• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 3
• Log P: 1.25
• LOG S: -2.73