2,2,3-trimethyl-6-[(2S)-2-(pyridin-3-yl)piperidin-1-yl]hex-4-yn-3-ol

• ChemBase编号: 197903
• 分子式: C19H28N2O
• 平均质量: 300.43842
• 单一同位素质量: 300.22016353
• SMILES: N1([C@H](c2cnccc2)CCCC1)CC#CC(C(C)(C)C)(O)C
• Canonical SMILES: CC(C(C#CCN1CCCC[C@H]1c1cccnc1)(O)C)(C)C
• InChI: InChI=1S/C19H28N2O/c1-18(2,3)19(4,22)11-8-14-21-13-6-5-10-17(21)16-9-7-12-20-15-16/h7,9,12,15,17,22H,5-6,10,13-14H2,1-4H3/t17-,19?/m0/s1
• InChIKey: IYKQTVFUXRFGAO-KKFHFHRHSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,3-trimethyl-6-[(2S)-2-(pyridin-3-yl)piperidin-1-yl]hex-4-yn-3-ol
• IUPAC传统名: 2,2,3-trimethyl-6-[(2S)-2-(pyridin-3-yl)piperidin-1-yl]hex-4-yn-3-ol

登记号

• PubChem SID: 164253813
• PubChem CID: 16399061

理论计算性质

• Acid pKa: 13.05719
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6195291
• LogD (pH = 7.4): 3.128023
• Log P: 3.3534932
• 摩尔折射率: 91.5624 cm^3
• 极化性: 35.54538 Å^3
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds