4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-methyl-N-[1-(3-phenylpropyl)piperidin-3-yl]benzamide

• ChemBase编号: 414089
• 分子式: C27H34N2O2
• 平均质量: 418.57106
• 单一同位素质量: 418.26202834
• SMILES: C(=O)(N(C1CN(CCCc2ccccc2)CCC1)C)c1ccc(C#CC(O)(C)C)cc1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)C#CC(O)(C)C)C1CCCN(C1)CCCc1ccccc1
• InChI: InChI=1S/C27H34N2O2/c1-27(2,31)18-17-23-13-15-24(16-14-23)26(30)28(3)25-12-8-20-29(21-25)19-7-11-22-9-5-4-6-10-22/h4-6,9-10,13-16,25,31H,7-8,11-12,19-21H2,1-3H3
• InChIKey: SEDWPMFHUSRMOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.709631
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5715535
• LogD (pH = 7.4): 3.2681336
• Log P: 4.616796
• 摩尔折射率: 125.6335 cm^3
• 极化性: 48.7906 Å^3
• 极化表面积: 43.78 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: 1
• Log P: 3.69
• LOG S: -6.57
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 8