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

• ChemBase编号: 440776
• 分子式: C20H29NO4S
• 平均质量: 379.51356
• 单一同位素质量: 379.18172941
• SMILES: C1(CN(C(=O)CCSC)CCC1)(C(=O)OCC)Cc1cc(OC)ccc1
• Canonical SMILES: CSCCC(=O)N1CCCC(C1)(Cc1cccc(c1)OC)C(=O)OCC
• InChI: InChI=1S/C20H29NO4S/c1-4-25-19(23)20(14-16-7-5-8-17(13-16)24-2)10-6-11-21(15-20)18(22)9-12-26-3/h5,7-8,13H,4,6,9-12,14-15H2,1-3H3
• InChIKey: BIJSHQZZYYBPQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1836426
• LogD (pH = 7.4): 3.1836429
• Log P: 3.1836429
• 摩尔折射率: 104.7463 cm^3
• 极化性: 41.09543 Å^3
• 极化表面积: 55.84 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: 4
• 质子供体: 0
• Log P: 3.83
• LOG S: -3.92
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 5