ethyl 4-(2-phenoxyethyl)-1-(thiophene-3-carbonyl)piperidine-4-carboxylate

• ChemBase编号: 633520
• 分子式: C21H25NO4S
• 平均质量: 387.4925
• 单一同位素质量: 387.15042929
• SMILES: C(=O)(c1cscc1)N1CCC(C(=O)OCC)(CC1)CCOc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)C(=O)c1cscc1
• InChI: InChI=1S/C21H25NO4S/c1-2-25-20(24)21(11-14-26-18-6-4-3-5-7-18)9-12-22(13-10-21)19(23)17-8-15-27-16-17/h3-8,15-16H,2,9-14H2,1H3
• InChIKey: AGQOPYQFKYATCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(2-phenoxyethyl)-1-(thiophene-3-carbonyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-(2-phenoxyethyl)-1-(thiophene-3-carbonyl)piperidine-4-carboxylate
• 别名: ethyl 4-(2-phenoxyethyl)-1-(3-thienylcarbonyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5255487
• LogD (pH = 7.4): 3.525549
• Log P: 3.525549
• 摩尔折射率: 105.2258 cm^3
• 极化性: 40.568424 Å^3
• 极化表面积: 55.84 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: 3.26
• LOG S: -4.67
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 6