ethyl 1-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carbonyl]-4-(3-phenylpropyl)piperidine-4-carboxylate

• ChemBase编号: 537654
• 分子式: C27H33NO5
• 平均质量: 451.55462
• 单一同位素质量: 451.23587316
• SMILES: c1(C(=O)N2CCC(C(=O)OCC)(CC2)CCCc2ccccc2)oc(C#CC(O)(C)C)cc1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)C(=O)c1ccc(o1)C#CC(O)(C)C
• InChI: InChI=1S/C27H33NO5/c1-4-32-25(30)27(15-8-11-21-9-6-5-7-10-21)17-19-28(20-18-27)24(29)23-13-12-22(33-23)14-16-26(2,3)31/h5-7,9-10,12-13,31H,4,8,11,15,17-20H2,1-3H3
• InChIKey: QMTQHQDIATYRSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carbonyl]-4-(3-phenylpropyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carbonyl]-4-(3-phenylpropyl)piperidine-4-carboxylate
• 别名: ethyl 1-[5-(3-hydroxy-3-methyl-1-butyn-1-yl)-2-furoyl]-4-(3-phenylpropyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 13.583876
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.254469
• LogD (pH = 7.4): 4.2544684
• Log P: 4.254469
• 摩尔折射率: 125.0016 cm^3
• 极化性: 48.57745 Å^3
• 极化表面积: 79.98 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.88
• LOG S: -8.02
• 极化表面积: 79.98 Å^2
• 可自由旋转的化学键: 8