1-{4-[(dimethylsulfamoyl)amino]phenyl}-N-[2-(thiophen-2-yl)ethyl]piperidin-4-amine

• ChemBase编号: 453204
• 分子式: C19H28N4O2S2
• 平均质量: 408.58122
• 单一同位素质量: 408.16536816
• SMILES: S(=O)(=O)(Nc1ccc(N2CCC(CC2)NCCc2sccc2)cc1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)Nc1ccc(cc1)N1CCC(CC1)NCCc1cccs1)C
• InChI: InChI=1S/C19H28N4O2S2/c1-22(2)27(24,25)21-17-5-7-18(8-6-17)23-13-10-16(11-14-23)20-12-9-19-4-3-15-26-19/h3-8,15-16,20-21H,9-14H2,1-2H3
• InChIKey: GLDJRLCTDSDCIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(dimethylsulfamoyl)amino]phenyl}-N-[2-(thiophen-2-yl)ethyl]piperidin-4-amine
• IUPAC传统名: 1-{4-[(dimethylsulfamoyl)amino]phenyl}-N-[2-(thiophen-2-yl)ethyl]piperidin-4-amine
• 别名: N,N-dimethyl-N'-[4-(4-{[2-(2-thienyl)ethyl]amino}-1-piperidinyl)phenyl]sulfamide

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): -1.237075
• LogD (pH = 7.4): -0.5405049
• Log P: 2.0155005
• 摩尔折射率: 112.2622 cm^3
• 极化性: 43.83775 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.058074
• 质子受体: 5

Provided by Chembridge

• 质子供体: 2
• Log P: 2.64
• LOG S: -4.76
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4