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

• ChemBase编号: 693784
• 分子式: C23H27NO4S
• 平均质量: 413.52978
• 单一同位素质量: 413.16607935
• SMILES: C1(CN(C(=O)c2sc(cc2)C(=O)C)CCC1)(C(=O)OCC)Cc1c(C)cccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1ccc(s1)C(=O)C)Cc1ccccc1C
• InChI: InChI=1S/C23H27NO4S/c1-4-28-22(27)23(14-18-9-6-5-8-16(18)2)12-7-13-24(15-23)21(26)20-11-10-19(29-20)17(3)25/h5-6,8-11H,4,7,12-15H2,1-3H3
• InChIKey: AYWQBBKTLJWTTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(5-acetylthiophene-2-carbonyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-(5-acetylthiophene-2-carbonyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
• 别名: ethyl 1-[(5-acetyl-2-thienyl)carbonyl]-3-(2-methylbenzyl)-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): 4.253735
• LogD (pH = 7.4): 4.253735
• Log P: 4.253735
• 摩尔折射率: 113.9904 cm^3
• 极化性: 43.567646 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: 4.13
• LOG S: -2.75
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 5