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

• ChemBase编号: 328639
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: N1(C2CCN(CC2)C)CC(NC(=O)c2cc(C#CC(O)(C)C)ccc2)CCC1
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)NC(=O)c1cccc(c1)C#CC(O)(C)C
• InChI: InChI=1S/C23H33N3O2/c1-23(2,28)12-9-18-6-4-7-19(16-18)22(27)24-20-8-5-13-26(17-20)21-10-14-25(3)15-11-21/h4,6-7,16,20-21,28H,5,8,10-11,13-15,17H2,1-3H3,(H,24,27)
• InChIKey: QPZIRZOYZIXOON-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-(1-methylpiperidin-4-yl)piperidin-3-yl]benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]benzamide
• 别名: 3-(3-hydroxy-3-methyl-1-butyn-1-yl)-N-(1'-methyl-1,4'-bipiperidin-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.679957
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7548542
• LogD (pH = 7.4): -0.08990327
• Log P: 1.9622233
• 摩尔折射率: 112.2193 cm^3
• 极化性: 43.734215 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.33
• LOG S: -4.28
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 5