ethyl 3-[(3-chlorophenyl)methyl]-1-[5-(methoxymethyl)thiophene-2-carbonyl]piperidine-3-carboxylate

• ChemBase编号: 670701
• 分子式: C22H26ClNO4S
• 平均质量: 435.96414
• 单一同位素质量: 435.127107
• SMILES: C1(CN(C(=O)c2sc(cc2)COC)CCC1)(C(=O)OCC)Cc1cc(Cl)ccc1
• Canonical SMILES: COCc1ccc(s1)C(=O)N1CCCC(C1)(Cc1cccc(c1)Cl)C(=O)OCC
• InChI: InChI=1S/C22H26ClNO4S/c1-3-28-21(26)22(13-16-6-4-7-17(23)12-16)10-5-11-24(15-22)20(25)19-9-8-18(29-19)14-27-2/h4,6-9,12H,3,5,10-11,13-15H2,1-2H3
• InChIKey: FIOBRSLEGPLKNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(3-chlorophenyl)methyl]-1-[5-(methoxymethyl)thiophene-2-carbonyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(3-chlorophenyl)methyl]-1-[5-(methoxymethyl)thiophene-2-carbonyl]piperidine-3-carboxylate
• 别名: ethyl 3-(3-chlorobenzyl)-1-{[5-(methoxymethyl)-2-thienyl]carbonyl}-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.6624875
• LogD (pH = 7.4): 4.6624875
• Log P: 4.6624875
• 摩尔折射率: 114.9183 cm^3
• 极化性: 44.321594 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: 4.53
• LOG S: -3.8
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 5