1-(4-{[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]sulfonyl}phenyl)ethan-1-one

• ChemBase编号: 579399
• 分子式: C26H25NO4S
• 平均质量: 447.546
• 单一同位素质量: 447.15042929
• SMILES: S(=O)(=O)(N1CC(C(=O)c2c3c4c(cc2)CCc4ccc3)CCC1)c1ccc(C(=O)C)cc1
• Canonical SMILES: CC(=O)c1ccc(cc1)S(=O)(=O)N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2
• InChI: InChI=1S/C26H25NO4S/c1-17(28)18-9-12-22(13-10-18)32(30,31)27-15-3-5-21(16-27)26(29)24-14-11-20-8-7-19-4-2-6-23(24)25(19)20/h2,4,6,9-14,21H,3,5,7-8,15-16H2,1H3
• InChIKey: CVIJGZWHNLOJNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]sulfonyl}phenyl)ethan-1-one
• IUPAC传统名: 1-{4-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-ylsulfonyl]phenyl}ethanone
• 别名: 1-(4-{[3-(1,2-dihydro-5-acenaphthylenylcarbonyl)-1-piperidinyl]sulfonyl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 15.5515585
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.120127
• LogD (pH = 7.4): 4.120127
• Log P: 4.120127
• 摩尔折射率: 125.1875 cm^3
• 极化性: 49.603672 Å^3
• 极化表面积: 71.52 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: 5
• 质子供体: 0
• Log P: 4.72
• LOG S: -4.91
• 极化表面积: 71.52 Å^2
• 可自由旋转的化学键: 4