ethyl 1-[3-(methylsulfanyl)propanoyl]-3-(3-phenylpropyl)piperidine-3-carboxylate

• ChemBase编号: 322653
• 分子式: C21H31NO3S
• 平均质量: 377.54074
• 单一同位素质量: 377.20246486
• SMILES: C1(CN(C(=O)CCSC)CCC1)(C(=O)OCC)CCCc1ccccc1
• Canonical SMILES: CSCCC(=O)N1CCCC(C1)(CCCc1ccccc1)C(=O)OCC
• InChI: InChI=1S/C21H31NO3S/c1-3-25-20(24)21(13-7-11-18-9-5-4-6-10-18)14-8-15-22(17-21)19(23)12-16-26-2/h4-6,9-10H,3,7-8,11-17H2,1-2H3
• InChIKey: YUOYIBKNFZTPOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.230451
• LogD (pH = 7.4): 4.2304516
• Log P: 4.2304516
• 摩尔折射率: 107.4851 cm^3
• 极化性: 42.179337 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.82
• LOG S: -4.83
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 7