ethyl 4-(1-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}piperidin-3-yl)piperazine-1-carboxylate

• ChemBase编号: 718475
• 分子式: C24H35N3O3
• 平均质量: 413.553
• 单一同位素质量: 413.267842
• SMILES: N1(C(=O)OCC)CCN(C2CN(Cc3ccc(C#CC(O)(C)C)cc3)CCC2)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)Cc1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C24H35N3O3/c1-4-30-23(28)27-16-14-26(15-17-27)22-6-5-13-25(19-22)18-21-9-7-20(8-10-21)11-12-24(2,3)29/h7-10,22,29H,4-6,13-19H2,1-3H3
• InChIKey: QABKVBBCKKBWHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(1-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}piperidin-3-yl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-(1-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}piperidin-3-yl)piperazine-1-carboxylate
• 别名: ethyl 4-{1-[4-(3-hydroxy-3-methyl-1-butyn-1-yl)benzyl]-3-piperidinyl}-1-piperazinecarboxylate

理论计算性质

JChem

• Acid pKa: 13.7159815
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3503264
• LogD (pH = 7.4): 1.2850727
• Log P: 2.8526106
• 摩尔折射率: 118.0293 cm^3
• 极化性: 46.480522 Å^3
• 极化表面积: 56.25 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: 5
• 质子供体: 1
• Log P: 3.24
• LOG S: -5.02
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 5