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

• ChemBase编号: 434676
• 分子式: C22H24ClNO4S
• 平均质量: 433.94826
• 单一同位素质量: 433.11145693
• SMILES: c1(C(=O)N2CC(C(=O)OCC)(Cc3cc(Cl)ccc3)CCC2)cc(sc1)C(=O)C
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1csc(c1)C(=O)C)Cc1cccc(c1)Cl
• InChI: InChI=1S/C22H24ClNO4S/c1-3-28-21(27)22(12-16-6-4-7-18(23)10-16)8-5-9-24(14-22)20(26)17-11-19(15(2)25)29-13-17/h4,6-7,10-11,13H,3,5,8-9,12,14H2,1-2H3
• InChIKey: LYPBSUSUMPGSNL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.763527
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.211919
• LogD (pH = 7.4): 4.211919
• Log P: 4.211919
• 摩尔折射率: 113.9699 cm^3
• 极化性: 43.702473 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: -3.78
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 5