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

• ChemBase编号: 491021
• 分子式: C21H27NO4S2
• 平均质量: 421.57338
• 单一同位素质量: 421.13815035
• SMILES: S(=O)(=O)(c1ccsc1)N1CCC(C(=O)OCC)(CC1)CCCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)S(=O)(=O)c1cscc1
• InChI: InChI=1S/C21H27NO4S2/c1-2-26-20(23)21(11-6-9-18-7-4-3-5-8-18)12-14-22(15-13-21)28(24,25)19-10-16-27-17-19/h3-5,7-8,10,16-17H,2,6,9,11-15H2,1H3
• InChIKey: ZIVJCLLHDIBWIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.406408
• LogD (pH = 7.4): 4.406408
• Log P: 4.406408
• 摩尔折射率: 111.4137 cm^3
• 极化性: 44.108906 Å^3
• 极化表面积: 63.68 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: 5
• 质子供体: 0
• Log P: 4.63
• LOG S: -5.0
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 6