3-methyl-1-phenyl-6-[2-(pyridin-3-yl)piperidin-1-yl]hex-4-yn-3-ol

• ChemBase编号: 213064
• 分子式: C23H28N2O
• 平均质量: 348.48122
• 单一同位素质量: 348.22016353
• SMILES: N1(C(c2cnccc2)CCCC1)CC#CC(CCc1ccccc1)(O)C
• Canonical SMILES: CC(CCc1ccccc1)(C#CCN1CCCCC1c1cccnc1)O
• InChI: InChI=1S/C23H28N2O/c1-23(26,15-13-20-9-3-2-4-10-20)14-8-18-25-17-6-5-12-22(25)21-11-7-16-24-19-21/h2-4,7,9-11,16,19,22,26H,5-6,12-13,15,17-18H2,1H3
• InChIKey: ZWXAFZKAAAQSKI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164268974
• PubChem CID: 4966490

理论计算性质

• Acid pKa: 13.490632
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3326225
• LogD (pH = 7.4): 3.9075375
• Log P: 4.188892
• 摩尔折射率: 107.3887 cm^3
• 极化性: 41.401703 Å^3
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 7
• 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