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

• ChemBase编号: 574872
• 分子式: C22H24ClNO4S
• 平均质量: 433.94826
• 单一同位素质量: 433.11145693
• SMILES: C1(CN(C(=O)c2sc(cc2)C(=O)C)CCC1)(C(=O)OCC)Cc1cc(Cl)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1ccc(s1)C(=O)C)Cc1cccc(c1)Cl
• InChI: InChI=1S/C22H24ClNO4S/c1-3-28-21(27)22(13-16-6-4-7-17(23)12-16)10-5-11-24(14-22)20(26)19-9-8-18(29-19)15(2)25/h4,6-9,12H,3,5,10-11,13-14H2,1-2H3
• InChIKey: NTABRVYRTJHUDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.686649
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.3443584
• LogD (pH = 7.4): 4.3443584
• Log P: 4.3443584
• 摩尔折射率: 113.754 cm^3
• 极化性: 43.70795 Å^3
• 极化表面积: 63.68 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: 4.4
• LOG S: -3.79
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 5