ethyl 4-(3-phenylpropyl)-1-(thiophene-3-carbonyl)piperidine-4-carboxylate

• ChemBase编号: 704806
• 分子式: C22H27NO3S
• 平均质量: 385.51968
• 单一同位素质量: 385.17116473
• SMILES: C(=O)(c1cscc1)N1CCC(C(=O)OCC)(CC1)CCCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)C(=O)c1cscc1
• InChI: InChI=1S/C22H27NO3S/c1-2-26-21(25)22(11-6-9-18-7-4-3-5-8-18)12-14-23(15-13-22)20(24)19-10-16-27-17-19/h3-5,7-8,10,16-17H,2,6,9,11-15H2,1H3
• InChIKey: SHVYXGVOGUERKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(3-phenylpropyl)-1-(thiophene-3-carbonyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-(3-phenylpropyl)-1-(thiophene-3-carbonyl)piperidine-4-carboxylate
• 别名: ethyl 4-(3-phenylpropyl)-1-(3-thienylcarbonyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.651017
• LogD (pH = 7.4): 4.651017
• Log P: 4.651017
• 摩尔折射率: 108.3342 cm^3
• 极化性: 41.637447 Å^3
• 极化表面积: 46.61 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: 0
• Log P: 3.96
• LOG S: -6.08
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 6