3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]benzamide

• ChemBase编号: 733918
• 分子式: C26H32N2O2
• 平均质量: 404.54448
• 单一同位素质量: 404.24637827
• SMILES: C(=O)(N(C1CN(CCc2ccccc2)CCC1)C)c1cc(C#CC(O)(C)C)ccc1
• Canonical SMILES: CN(C(=O)c1cccc(c1)C#CC(O)(C)C)C1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C26H32N2O2/c1-26(2,30)16-14-22-11-7-12-23(19-22)25(29)27(3)24-13-8-17-28(20-24)18-15-21-9-5-4-6-10-21/h4-7,9-12,19,24,30H,8,13,15,17-18,20H2,1-3H3
• InChIKey: PCXHMUYZSZBHMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]benzamide
• 别名: 3-(3-hydroxy-3-methyl-1-butyn-1-yl)-N-methyl-N-[1-(2-phenylethyl)-3-piperidinyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.712744
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2910194
• LogD (pH = 7.4): 3.0410302
• Log P: 4.1722274
• 摩尔折射率: 121.0325 cm^3
• 极化性: 46.945 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.31
• LOG S: -6.14
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7