3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[1-(3-phenylpropyl)piperidin-3-yl]benzamide

• ChemBase编号: 367061
• 分子式: C26H32N2O2
• 平均质量: 404.54448
• 单一同位素质量: 404.24637827
• SMILES: C(=O)(NC1CN(CCCc2ccccc2)CCC1)c1cc(C#CC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)C#CC(O)(C)C)NC1CCCN(C1)CCCc1ccccc1
• InChI: InChI=1S/C26H32N2O2/c1-26(2,30)16-15-22-11-6-13-23(19-22)25(29)27-24-14-8-18-28(20-24)17-7-12-21-9-4-3-5-10-21/h3-6,9-11,13,19,24,30H,7-8,12,14,17-18,20H2,1-2H3,(H,27,29)
• InChIKey: HBWXHAVAUFTDIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.679941
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.501528
• LogD (pH = 7.4): 3.249249
• Log P: 4.3931203
• 摩尔折射率: 120.7368 cm^3
• 极化性: 46.945988 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.71
• LOG S: -6.55
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 8