ethyl 3-(2-methoxyethyl)-1-{[3-(methylsulfanyl)phenyl]methyl}piperidine-3-carboxylate

• ChemBase编号: 394431
• 分子式: C19H29NO3S
• 平均质量: 351.50346
• 单一同位素质量: 351.18681479
• SMILES: C1(C(=O)OCC)(CN(Cc2cc(SC)ccc2)CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)Cc1cccc(c1)SC)C(=O)OCC
• InChI: InChI=1S/C19H29NO3S/c1-4-23-18(21)19(10-12-22-2)9-6-11-20(15-19)14-16-7-5-8-17(13-16)24-3/h5,7-8,13H,4,6,9-12,14-15H2,1-3H3
• InChIKey: KTCZSZCLXIIGOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-(2-methoxyethyl)-1-{[3-(methylsulfanyl)phenyl]methyl}piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-(2-methoxyethyl)-1-{[3-(methylsulfanyl)phenyl]methyl}piperidine-3-carboxylate
• 别名: ethyl 3-(2-methoxyethyl)-1-[3-(methylthio)benzyl]-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5079859
• LogD (pH = 7.4): 2.2328491
• Log P: 3.4816108
• 摩尔折射率: 100.8871 cm^3
• 极化性: 39.561684 Å^3
• 极化表面积: 38.77 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: 4.2
• LOG S: -2.6
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5