N-benzyl-4-(1-hydroxy-2-phenylethyl)piperidine-1-sulfonamide

• ChemBase编号: 711075
• 分子式: C20H26N2O3S
• 平均质量: 374.49704
• 单一同位素质量: 374.1664137
• SMILES: S(=O)(=O)(N1CCC(C(Cc2ccccc2)O)CC1)NCc1ccccc1
• Canonical SMILES: OC(C1CCN(CC1)S(=O)(=O)NCc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C20H26N2O3S/c23-20(15-17-7-3-1-4-8-17)19-11-13-22(14-12-19)26(24,25)21-16-18-9-5-2-6-10-18/h1-10,19-21,23H,11-16H2
• InChIKey: SRPZFNNVCMIGBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-4-(1-hydroxy-2-phenylethyl)piperidine-1-sulfonamide
• IUPAC传统名: N-benzyl-4-(1-hydroxy-2-phenylethyl)piperidine-1-sulfonamide
• 别名: N-benzyl-4-(1-hydroxy-2-phenylethyl)piperidine-1-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.998769
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2557573
• LogD (pH = 7.4): 2.2556622
• Log P: 2.2557592
• 摩尔折射率: 103.7244 cm^3
• 极化性: 41.299706 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.1
• LOG S: -3.72
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5