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

• ChemBase编号: 440228
• 分子式: C22H27NO3S
• 平均质量: 385.51968
• 单一同位素质量: 385.17116473
• SMILES: N1(C(=O)c2cscc2)CC(C(=O)OCC)(CCCc2ccccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCCN(C1)C(=O)c1cscc1
• InChI: InChI=1S/C22H27NO3S/c1-2-26-21(25)22(12-6-10-18-8-4-3-5-9-18)13-7-14-23(17-22)20(24)19-11-15-27-16-19/h3-5,8-9,11,15-16H,2,6-7,10,12-14,17H2,1H3
• InChIKey: KPGHCQHOJYCFEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.8069243
• LogD (pH = 7.4): 4.8069243
• Log P: 4.8069243
• 摩尔折射率: 108.1802 cm^3
• 极化性: 41.63745 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: 4.94
• LOG S: -5.19
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 6