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

• ChemBase编号: 817052
• 分子式: C21H24ClNO3S
• 平均质量: 405.93816
• 单一同位素质量: 405.11654231
• SMILES: c1(C(=O)N2CCC(C(=O)OCC)(Cc3ccc(Cl)cc3)CC2)sc(cc1)C
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)c1ccc(s1)C)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C21H24ClNO3S/c1-3-26-20(25)21(14-16-5-7-17(22)8-6-16)10-12-23(13-11-21)19(24)18-9-4-15(2)27-18/h4-9H,3,10-14H2,1-2H3
• InChIKey: CJZLXFCUZOHUTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.1442246
• LogD (pH = 7.4): 5.1442246
• Log P: 5.1442246
• 摩尔折射率: 108.7774 cm^3
• 极化性: 41.68918 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.26
• LOG S: -5.22
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 4