ethyl 4-[(4-methoxyphenyl)methyl]-1-(5-methylthiophene-2-carbonyl)piperidine-4-carboxylate

• ChemBase编号: 636615
• 分子式: C22H27NO4S
• 平均质量: 401.51908
• 单一同位素质量: 401.16607935
• SMILES: c1(C(=O)N2CCC(C(=O)OCC)(Cc3ccc(cc3)OC)CC2)sc(cc1)C
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)c1ccc(s1)C)Cc1ccc(cc1)OC
• InChI: InChI=1S/C22H27NO4S/c1-4-27-21(25)22(15-17-6-8-18(26-3)9-7-17)11-13-23(14-12-22)20(24)19-10-5-16(2)28-19/h5-10H,4,11-15H2,1-3H3
• InChIKey: CPFNVRMBDYOZAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(4-methoxyphenyl)methyl]-1-(5-methylthiophene-2-carbonyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(4-methoxyphenyl)methyl]-1-(5-methylthiophene-2-carbonyl)piperidine-4-carboxylate
• 别名: ethyl 4-(4-methoxybenzyl)-1-[(5-methyl-2-thienyl)carbonyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.3825088
• LogD (pH = 7.4): 4.3825088
• Log P: 4.3825088
• 摩尔折射率: 110.4358 cm^3
• 极化性: 42.32914 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: 3.47
• LOG S: -4.22
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 4