1-(4-{[3-(4-phenylbenzoyl)piperidin-1-yl]sulfonyl}phenyl)ethan-1-one

• ChemBase编号: 444657
• 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)c2ccc(cc2)c2ccccc2)CCC1)c1ccc(C(=O)C)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1ccccc1)C1CCCN(C1)S(=O)(=O)c1ccc(cc1)C(=O)C
• InChI: InChI=1S/C26H25NO4S/c1-19(28)20-13-15-25(16-14-20)32(30,31)27-17-5-8-24(18-27)26(29)23-11-9-22(10-12-23)21-6-3-2-4-7-21/h2-4,6-7,9-16,24H,5,8,17-18H2,1H3
• InChIKey: HLCPQBZDHFCNLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[3-(4-phenylbenzoyl)piperidin-1-yl]sulfonyl}phenyl)ethan-1-one
• IUPAC传统名: 1-{4-[3-(4-phenylbenzoyl)piperidin-1-ylsulfonyl]phenyl}ethanone
• 别名: 1-(4-{[3-(4-biphenylylcarbonyl)-1-piperidinyl]sulfonyl}phenyl)ethanone

理论计算性质

Provided by Chembridge

• LOG S: -4.93
• 极化表面积: 71.52 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 4.98

JChem

• 摩尔折射率: 125.5933 cm^3
• 极化性: 50.252716 Å^3
• 极化表面积: 71.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.569395
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.214759
• LogD (pH = 7.4): 4.214759
• Log P: 4.214759