N,N-dimethyl-3-(4-phenylbenzoyl)piperidine-1-sulfonamide

• ChemBase编号: 660462
• 分子式: C20H24N2O3S
• 平均质量: 372.48116
• 单一同位素质量: 372.15076364
• SMILES: S(=O)(=O)(N1CC(C(=O)c2ccc(cc2)c2ccccc2)CCC1)N(C)C
• Canonical SMILES: O=C(c1ccc(cc1)c1ccccc1)C1CCCN(C1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C20H24N2O3S/c1-21(2)26(24,25)22-14-6-9-19(15-22)20(23)18-12-10-17(11-13-18)16-7-4-3-5-8-16/h3-5,7-8,10-13,19H,6,9,14-15H2,1-2H3
• InChIKey: OATWSWJOYRWYRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-(4-phenylbenzoyl)piperidine-1-sulfonamide
• IUPAC传统名: N,N-dimethyl-3-(4-phenylbenzoyl)piperidine-1-sulfonamide
• 别名: 3-(4-biphenylylcarbonyl)-N,N-dimethyl-1-piperidinesulfonamide

理论计算性质

JChem

• Acid pKa: 16.2206
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5338814
• LogD (pH = 7.4): 2.5338829
• Log P: 2.5338829
• 摩尔折射率: 103.6096 cm^3
• 极化性: 42.169804 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.62
• LOG S: -4.99
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3