(benzylsulfamoyl)[2-phenyl-2-(piperidin-1-yl)ethyl]amine

• ChemBase编号: 665385
• 分子式: C20H27N3O2S
• 平均质量: 373.51228
• 单一同位素质量: 373.18239812
• SMILES: S(=O)(=O)(NCC(N1CCCCC1)c1ccccc1)NCc1ccccc1
• Canonical SMILES: O=S(=O)(NCC(c1ccccc1)N1CCCCC1)NCc1ccccc1
• InChI: InChI=1S/C20H27N3O2S/c24-26(25,21-16-18-10-4-1-5-11-18)22-17-20(19-12-6-2-7-13-19)23-14-8-3-9-15-23/h1-2,4-7,10-13,20-22H,3,8-9,14-17H2
• InChIKey: IVGLHHTUWQRGKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (benzylsulfamoyl)[2-phenyl-2-(piperidin-1-yl)ethyl]amine
• IUPAC传统名: (benzylsulfamoyl)[2-phenyl-2-(piperidin-1-yl)ethyl]amine
• 别名: N-benzyl-N'-(2-phenyl-2-piperidin-1-ylethyl)sulfamide

理论计算性质

JChem

• Acid pKa: 10.135816
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.620817
• LogD (pH = 7.4): 2.3332858
• Log P: 2.8337722
• 摩尔折射率: 105.6915 cm^3
• 极化性: 42.28711 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.58
• LOG S: -3.97
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6