ethyl 1-[2-(methylsulfanyl)acetyl]-4-(3-phenylpropyl)piperidine-4-carboxylate

• ChemBase编号: 550550
• 分子式: C20H29NO3S
• 平均质量: 363.51416
• 单一同位素质量: 363.18681479
• SMILES: N1(C(=O)CSC)CCC(C(=O)OCC)(CC1)CCCc1ccccc1
• Canonical SMILES: CSCC(=O)N1CCC(CC1)(CCCc1ccccc1)C(=O)OCC
• InChI: InChI=1S/C20H29NO3S/c1-3-24-19(23)20(11-7-10-17-8-5-4-6-9-17)12-14-21(15-13-20)18(22)16-25-2/h4-6,8-9H,3,7,10-16H2,1-2H3
• InChIKey: IXTAXLSSWQGCQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[2-(methylsulfanyl)acetyl]-4-(3-phenylpropyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[2-(methylsulfanyl)acetyl]-4-(3-phenylpropyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(methylthio)acetyl]-4-(3-phenylpropyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.6299753
• LogD (pH = 7.4): 3.6299753
• Log P: 3.6299753
• 摩尔折射率: 103.0381 cm^3
• 极化性: 40.340652 Å^3
• 极化表面积: 46.61 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: 3
• 质子供体: 0
• Log P: 3.39
• LOG S: -4.69
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 6