4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[1-(2-phenylethyl)piperidin-3-yl]benzamide

• ChemBase编号: 837381
• 分子式: C25H30N2O2
• 平均质量: 390.5179
• 单一同位素质量: 390.23072821
• SMILES: C(=O)(NC1CN(CCc2ccccc2)CCC1)c1ccc(C#CC(O)(C)C)cc1
• Canonical SMILES: O=C(c1ccc(cc1)C#CC(O)(C)C)NC1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C25H30N2O2/c1-25(2,29)16-14-21-10-12-22(13-11-21)24(28)26-23-9-6-17-27(19-23)18-15-20-7-4-3-5-8-20/h3-5,7-8,10-13,23,29H,6,9,15,17-19H2,1-2H3,(H,26,28)
• InChIKey: JUOUJINCXCCZCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[1-(2-phenylethyl)piperidin-3-yl]benzamide
• IUPAC传统名: 4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[1-(2-phenylethyl)piperidin-3-yl]benzamide
• 别名: 4-(3-hydroxy-3-methyl-1-butyn-1-yl)-N-[1-(2-phenylethyl)-3-piperidinyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.690749
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2120428
• LogD (pH = 7.4): 2.9825225
• Log P: 3.9485514
• 摩尔折射率: 116.1358 cm^3
• 极化性: 45.10027 Å^3
• 极化表面积: 52.57 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: 2
• Log P: 3.33
• LOG S: -6.11
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7