1-{5-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]thiophen-2-yl}ethan-1-one

• ChemBase编号: 733374
• 分子式: C25H23NO3S
• 平均质量: 417.52002
• 单一同位素质量: 417.1398646
• SMILES: c1(sc(cc1)C(=O)C)C(=O)N1CC(C(=O)c2c3c4c(cc2)CCc4ccc3)CCC1
• Canonical SMILES: O=C(c1ccc(s1)C(=O)C)N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2
• InChI: InChI=1S/C25H23NO3S/c1-15(27)21-11-12-22(30-21)25(29)26-13-3-5-18(14-26)24(28)20-10-9-17-8-7-16-4-2-6-19(20)23(16)17/h2,4,6,9-12,18H,3,5,7-8,13-14H2,1H3
• InChIKey: IXXIQPOHBZWBRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]thiophen-2-yl}ethan-1-one
• IUPAC传统名: 1-{5-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]thiophen-2-yl}ethanone
• 别名: 1-(5-{[3-(1,2-dihydro-5-acenaphthylenylcarbonyl)-1-piperidinyl]carbonyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.676426
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.4100575
• LogD (pH = 7.4): 4.4100575
• Log P: 4.4100575
• 摩尔折射率: 118.782 cm^3
• 极化性: 45.847492 Å^3
• 极化表面积: 54.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.01
• LOG S: -5.24
• 极化表面积: 54.45 Å^2
• 可自由旋转的化学键: 4