ethyl 4-(2-phenoxyethyl)-1-(thiolan-3-yl)piperidine-4-carboxylate

• ChemBase编号: 579978
• 分子式: C20H29NO3S
• 平均质量: 363.51416
• 单一同位素质量: 363.18681479
• SMILES: N1(CCC(C(=O)OCC)(CC1)CCOc1ccccc1)C1CCSC1
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)C1CSCC1
• InChI: InChI=1S/C20H29NO3S/c1-2-23-19(22)20(11-14-24-18-6-4-3-5-7-18)9-12-21(13-10-20)17-8-15-25-16-17/h3-7,17H,2,8-16H2,1H3
• InChIKey: JVSRYIVWHGKDBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(2-phenoxyethyl)-1-(thiolan-3-yl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-(2-phenoxyethyl)-1-(thiolan-3-yl)piperidine-4-carboxylate
• 别名: ethyl 4-(2-phenoxyethyl)-1-(tetrahydro-3-thienyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.33016932
• LogD (pH = 7.4): 2.05602
• Log P: 3.300831
• 摩尔折射率: 102.92 cm^3
• 极化性: 40.68241 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.39
• LOG S: -3.63
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 6