N,N-dimethyl-3-(3-phenylpropanoyl)piperidine-1-sulfonamide

• ChemBase编号: 378447
• 分子式: C16H24N2O3S
• 平均质量: 324.43836
• 单一同位素质量: 324.15076364
• SMILES: S(=O)(=O)(N1CC(C(=O)CCc2ccccc2)CCC1)N(C)C
• Canonical SMILES: O=C(C1CCCN(C1)S(=O)(=O)N(C)C)CCc1ccccc1
• InChI: InChI=1S/C16H24N2O3S/c1-17(2)22(20,21)18-12-6-9-15(13-18)16(19)11-10-14-7-4-3-5-8-14/h3-5,7-8,15H,6,9-13H2,1-2H3
• InChIKey: XNSZJCXGBRSBEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.52625
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7409511
• LogD (pH = 7.4): 1.7409525
• Log P: 1.7409525
• 摩尔折射率: 87.5303 cm^3
• 极化性: 34.928684 Å^3
• 极化表面积: 57.69 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: 0.55
• LOG S: -2.04
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4