ethyl 1-(5-acetylthiophene-2-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate

• ChemBase编号: 787903
• 分子式: C24H29NO4S
• 平均质量: 427.55636
• 单一同位素质量: 427.18172941
• SMILES: c1(sc(cc1)C(=O)C)C(=O)N1CCC(C(=O)OCC)(CC1)CCCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)C(=O)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C24H29NO4S/c1-3-29-23(28)24(13-7-10-19-8-5-4-6-9-19)14-16-25(17-15-24)22(27)21-12-11-20(30-21)18(2)26/h4-6,8-9,11-12H,3,7,10,13-17H2,1-2H3
• InChIKey: SMXPJLSCDXAYLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(5-acetylthiophene-2-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(5-acetylthiophene-2-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(5-acetyl-2-thienyl)carbonyl]-4-(3-phenylpropyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.686902
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.4735436
• LogD (pH = 7.4): 4.4735436
• Log P: 4.4735436
• 摩尔折射率: 118.3052 cm^3
• 极化性: 45.406662 Å^3
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.61
• LOG S: -5.99
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 7