N'-(3-fluorophenyl)-N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}ethanediamide

• ChemBase编号: 539421
• 分子式: C14H18FN3O3
• 平均质量: 295.3094232
• 单一同位素质量: 295.13321967
• SMILES: C(=O)(C(=O)NC[C@H]1[C@H](O)CNCC1)Nc1cc(F)ccc1
• Canonical SMILES: O[C@@H]1CNCC[C@H]1CNC(=O)C(=O)Nc1cccc(c1)F
• InChI: InChI=1S/C14H18FN3O3/c15-10-2-1-3-11(6-10)18-14(21)13(20)17-7-9-4-5-16-8-12(9)19/h1-3,6,9,12,16,19H,4-5,7-8H2,(H,17,20)(H,18,21)/t9-,12+/m0/s1
• InChIKey: NOLAZPLYPXPSEH-JOYOIKCWSA-N

名称和登记号

名称

• IUPAC标准名: N'-(3-fluorophenyl)-N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}ethanediamide
• IUPAC传统名: N'-(3-fluorophenyl)-N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}ethanediamide
• 别名: N-(3-fluorophenyl)-N'-{[(3S*,4S*)-3-hydroxypiperidin-4-yl]methyl}ethanediamide

理论计算性质

JChem

• Acid pKa: 10.949474
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -3.3592145
• LogD (pH = 7.4): -2.202766
• Log P: -0.3467323
• 摩尔折射率: 75.8883 cm^3
• 极化性: 28.637228 Å^3
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 0.15
• LOG S: -2.79
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 4