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

• ChemBase编号: 840100
• 分子式: C26H39N3O2
• 平均质量: 425.60676
• 单一同位素质量: 425.3042275
• SMILES: C(=O)(N(CC1CCN(C2CCN(CC2)C)CC1)CC)c1ccc(C#CC(O)(C)C)cc1
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)C#CC(O)(C)C)CC1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C26H39N3O2/c1-5-28(25(30)23-8-6-21(7-9-23)10-15-26(2,3)31)20-22-11-18-29(19-12-22)24-13-16-27(4)17-14-24/h6-9,22,24,31H,5,11-14,16-20H2,1-4H3
• InChIKey: ZSAVEPZOSYTIPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}benzamide
• IUPAC传统名: N-ethyl-4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}benzamide
• 别名: N-ethyl-4-(3-hydroxy-3-methyl-1-butyn-1-yl)-N-[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.709722
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.538861
• LogD (pH = 7.4): -0.21242079
• Log P: 2.545905
• 摩尔折射率: 126.9034 cm^3
• 极化性: 49.264637 Å^3
• 极化表面积: 47.02 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: 4
• 质子供体: 1
• Log P: 0.96
• LOG S: -4.42
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6