(3E)-N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}hex-3-enamide

• ChemBase编号: 639667
• 分子式: C12H22N2O2
• 平均质量: 226.31528
• 单一同位素质量: 226.16812795
• SMILES: C(=O)(NC[C@H]1[C@H](O)CNCC1)C/C=C/CC
• Canonical SMILES: CC/C=C/CC(=O)NC[C@@H]1CCNC[C@H]1O
• InChI: InChI=1S/C12H22N2O2/c1-2-3-4-5-12(16)14-8-10-6-7-13-9-11(10)15/h3-4,10-11,13,15H,2,5-9H2,1H3,(H,14,16)/b4-3+/t10-,11+/m0/s1
• InChIKey: PDTNMRBYXFCIFL-MJKAUQOVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.534071
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -3.2236044
• LogD (pH = 7.4): -2.0675373
• Log P: -0.063280016
• 摩尔折射率: 65.1462 cm^3
• 极化性: 25.216312 Å^3
• 极化表面积: 61.36 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: 3
• 质子供体: 3
• Log P: 0.04
• LOG S: -2.2
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5