ethyl 4-(2-phenylethyl)-1-(thian-4-yl)piperidine-4-carboxylate

• ChemBase编号: 635551
• 分子式: C21H31NO2S
• 平均质量: 361.54134
• 单一同位素质量: 361.20755024
• SMILES: N1(CCC(C(=O)OCC)(CC1)CCc1ccccc1)C1CCSCC1
• Canonical SMILES: CCOC(=O)C1(CCc2ccccc2)CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C21H31NO2S/c1-2-24-20(23)21(11-8-18-6-4-3-5-7-18)12-14-22(15-13-21)19-9-16-25-17-10-19/h3-7,19H,2,8-17H2,1H3
• InChIKey: AHEGYYASSGGKDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(2-phenylethyl)-1-(thian-4-yl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-(2-phenylethyl)-1-(thian-4-yl)piperidine-4-carboxylate
• 别名: ethyl 4-(2-phenylethyl)-1-(tetrahydro-2H-thiopyran-4-yl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.8767828
• LogD (pH = 7.4): 2.3136053
• Log P: 4.197598
• 摩尔折射率: 106.1388 cm^3
• 极化性: 41.856483 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.66
• LOG S: -4.54
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 5