ethyl 4-[(4-chlorophenyl)methyl]-1-[5-(methoxymethyl)thiophene-2-carbonyl]piperidine-4-carboxylate

• ChemBase编号: 410476
• 分子式: C22H26ClNO4S
• 平均质量: 435.96414
• 单一同位素质量: 435.127107
• SMILES: c1(C(=O)N2CCC(C(=O)OCC)(Cc3ccc(Cl)cc3)CC2)sc(cc1)COC
• Canonical SMILES: COCc1ccc(s1)C(=O)N1CCC(CC1)(Cc1ccc(cc1)Cl)C(=O)OCC
• InChI: InChI=1S/C22H26ClNO4S/c1-3-28-21(26)22(14-16-4-6-17(23)7-5-16)10-12-24(13-11-22)20(25)19-9-8-18(29-19)15-27-2/h4-9H,3,10-15H2,1-2H3
• InChIKey: AOWJSCLFTSDQNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(4-chlorophenyl)methyl]-1-[5-(methoxymethyl)thiophene-2-carbonyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(4-chlorophenyl)methyl]-1-[5-(methoxymethyl)thiophene-2-carbonyl]piperidine-4-carboxylate
• 别名: ethyl 4-(4-chlorobenzyl)-1-{[5-(methoxymethyl)-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): 4.50658
• LogD (pH = 7.4): 4.50658
• Log P: 4.50658
• 摩尔折射率: 115.0723 cm^3
• 极化性: 44.321198 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: 3.54
• LOG S: -4.71
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 5