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

• ChemBase编号: 641141
• 分子式: C20H34N4O3S
• 平均质量: 410.57396
• 单一同位素质量: 410.23516197
• SMILES: S(=O)(=O)(Nc1ccc(N2CCC(NC3CC(OCC3)(C)C)CC2)cc1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)Nc1ccc(cc1)N1CCC(CC1)NC1CCOC(C1)(C)C)C
• InChI: InChI=1S/C20H34N4O3S/c1-20(2)15-18(11-14-27-20)21-16-9-12-24(13-10-16)19-7-5-17(6-8-19)22-28(25,26)23(3)4/h5-8,16,18,21-22H,9-15H2,1-4H3
• InChIKey: JQZKGZOHGYEFLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-dimethyloxan-4-yl)-1-{4-[(dimethylsulfamoyl)amino]phenyl}piperidin-4-amine
• IUPAC传统名: N-(2,2-dimethyloxan-4-yl)-1-{4-[(dimethylsulfamoyl)amino]phenyl}piperidin-4-amine
• 别名: N'-(4-{4-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)amino]-1-piperidinyl}phenyl)-N,N-dimethylsulfamide

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: 1.57
• LOG S: -4.19
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5

JChem

• LogD (pH = 5.5): -2.5177033
• LogD (pH = 7.4): -2.1223838
• Log P: 0.7478226
• 摩尔折射率: 113.4268 cm^3
• 极化性: 44.843506 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.058874
• 质子受体: 6
• 质子供体: 2