2-methyl-1-phenyl-5-[2-(pyridin-3-yl)piperidin-1-yl]pent-3-yn-2-yl acetate

• ChemBase编号: 219761
• 分子式: C24H28N2O2
• 平均质量: 376.49132
• 单一同位素质量: 376.21507815
• SMILES: N1(C(c2cnccc2)CCCC1)CC#CC(OC(=O)C)(Cc1ccccc1)C
• Canonical SMILES: CC(=O)OC(Cc1ccccc1)(C#CCN1CCCCC1c1cccnc1)C
• InChI: InChI=1S/C24H28N2O2/c1-20(27)28-24(2,18-21-10-4-3-5-11-21)14-9-17-26-16-7-6-13-23(26)22-12-8-15-25-19-22/h3-5,8,10-12,15,19,23H,6-7,13,16-18H2,1-2H3
• InChIKey: HJMJDULWIZHBIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-phenyl-5-[2-(pyridin-3-yl)piperidin-1-yl]pent-3-yn-2-yl acetate
• IUPAC传统名: 2-methyl-1-phenyl-5-[2-(pyridin-3-yl)piperidin-1-yl]pent-3-yn-2-yl acetate

登记号

• PubChem SID: 164275671
• PubChem CID: 5304160

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0599031
• LogD (pH = 7.4): 3.7478087
• Log P: 4.1854486
• 摩尔折射率: 111.9392 cm^3
• 极化性: 43.440773 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 8
• 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