ethyl 4-[(4-methoxyphenyl)methyl]-1-(thiophene-3-carbonyl)piperidine-4-carboxylate

• ChemBase编号: 410717
• 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)(Cc2ccc(cc2)OC)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)c1cscc1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C21H25NO4S/c1-3-26-20(24)21(14-16-4-6-18(25-2)7-5-16)9-11-22(12-10-21)19(23)17-8-13-27-15-17/h4-8,13,15H,3,9-12,14H2,1-2H3
• InChIKey: HRDIJQBGRPKZIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(4-methoxyphenyl)methyl]-1-(thiophene-3-carbonyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(4-methoxyphenyl)methyl]-1-(thiophene-3-carbonyl)piperidine-4-carboxylate
• 别名: ethyl 4-(4-methoxybenzyl)-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): 3.6042085
• LogD (pH = 7.4): 3.6042085
• Log P: 3.6042085
• 摩尔折射率: 105.5954 cm^3
• 极化性: 40.565758 Å^3
• 极化表面积: 55.84 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: 4
• 质子供体: 0
• Log P: 2.97
• LOG S: -3.65
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 4