1-{4-[(dimethylsulfamoyl)amino]phenyl}-N-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)propyl]piperidin-4-amine

• ChemBase编号: 481195
• 分子式: C24H34N6O2S
• 平均质量: 470.63076
• 单一同位素质量: 470.24639536
• SMILES: S(=O)(=O)(Nc1ccc(N2CCC(NC(c3nc4c([nH]3)ccc(c4)C)CC)CC2)cc1)N(C)C
• Canonical SMILES: CCC(c1nc2c([nH]1)ccc(c2)C)NC1CCN(CC1)c1ccc(cc1)NS(=O)(=O)N(C)C
• InChI: InChI=1S/C24H34N6O2S/c1-5-21(24-26-22-11-6-17(2)16-23(22)27-24)25-18-12-14-30(15-13-18)20-9-7-19(8-10-20)28-33(31,32)29(3)4/h6-11,16,18,21,25,28H,5,12-15H2,1-4H3,(H,26,27)
• InChIKey: PFHKJRRJTCNOTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(dimethylsulfamoyl)amino]phenyl}-N-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)propyl]piperidin-4-amine
• IUPAC传统名: 1-{4-[(dimethylsulfamoyl)amino]phenyl}-N-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)propyl]piperidin-4-amine
• 别名: N,N-dimethyl-N'-[4-(4-{[1-(5-methyl-1H-benzimidazol-2-yl)propyl]amino}-1-piperidinyl)phenyl]sulfamide

理论计算性质

JChem

• Acid pKa: 11.658989
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.098136514
• LogD (pH = 7.4): 1.5820153
• Log P: 2.7780905
• 摩尔折射率: 132.8035 cm^3
• 极化性: 53.18349 Å^3
• 极化表面积: 93.36 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: 5
• 质子供体: 3
• Log P: 3.69
• LOG S: -5.84
• 极化表面积: 93.36 Å^2
• 可自由旋转的化学键: 5