ethyl 1-[2-(5-acetylthiophen-3-yl)acetyl]-4-(2-phenylethyl)piperidine-4-carboxylate

• ChemBase编号: 503771
• 分子式: C24H29NO4S
• 平均质量: 427.55636
• 单一同位素质量: 427.18172941
• SMILES: c1(scc(c1)CC(=O)N1CCC(C(=O)OCC)(CC1)CCc1ccccc1)C(=O)C
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)Cc1csc(c1)C(=O)C)CCc1ccccc1
• InChI: InChI=1S/C24H29NO4S/c1-3-29-23(28)24(10-9-19-7-5-4-6-8-19)11-13-25(14-12-24)22(27)16-20-15-21(18(2)26)30-17-20/h4-8,15,17H,3,9-14,16H2,1-2H3
• InChIKey: FHYRDNRTSYUJKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.921623
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8767006
• LogD (pH = 7.4): 3.8767009
• Log P: 3.8767009
• 摩尔折射率: 117.9715 cm^3
• 极化性: 45.67521 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: 4.79
• LOG S: -5.13
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 7