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

• ChemBase编号: 665592
• 分子式: C20H31NO4S
• 平均质量: 381.52944
• 单一同位素质量: 381.19737948
• SMILES: S(=O)(=O)(N1CCC(C(=O)OCC)(CC1)CCCc1ccccc1)CCC
• Canonical SMILES: CCCS(=O)(=O)N1CCC(CC1)(CCCc1ccccc1)C(=O)OCC
• InChI: InChI=1S/C20H31NO4S/c1-3-17-26(23,24)21-15-13-20(14-16-21,19(22)25-4-2)12-8-11-18-9-6-5-7-10-18/h5-7,9-10H,3-4,8,11-17H2,1-2H3
• InChIKey: XSXYJTWPARZDQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5429592
• LogD (pH = 7.4): 3.5429592
• Log P: 3.5429592
• 摩尔折射率: 103.5553 cm^3
• 极化性: 41.38599 Å^3
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.02
• LOG S: -4.42
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 5