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

• ChemBase编号: 490924
• 分子式: C21H31NO3S
• 平均质量: 377.54074
• 单一同位素质量: 377.20246486
• SMILES: N1(CCC(C(=O)OCC)(CC1)CCOc1ccccc1)C1CCSCC1
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C21H31NO3S/c1-2-24-20(23)21(12-15-25-19-6-4-3-5-7-19)10-13-22(14-11-21)18-8-16-26-17-9-18/h3-7,18H,2,8-17H2,1H3
• InChIKey: OYGVKJAANLHXSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.24700882
• LogD (pH = 7.4): 1.763759
• Log P: 3.5166984
• 摩尔折射率: 107.6314 cm^3
• 极化性: 42.52418 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: 3.49
• LOG S: -3.76
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 6