1-{4-[(dimethylsulfamoyl)amino]phenyl}-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}piperidin-4-amine

• ChemBase编号: 557211
• 分子式: C23H35N7O2S
• 平均质量: 473.6347
• 单一同位素质量: 473.2572944
• SMILES: S(=O)(=O)(Nc1ccc(N2CCC(NCC3CN(c4ncccn4)CCC3)CC2)cc1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)Nc1ccc(cc1)N1CCC(CC1)NCC1CCCN(C1)c1ncccn1)C
• InChI: InChI=1S/C23H35N7O2S/c1-28(2)33(31,32)27-21-6-8-22(9-7-21)29-15-10-20(11-16-29)26-17-19-5-3-14-30(18-19)23-24-12-4-13-25-23/h4,6-9,12-13,19-20,26-27H,3,5,10-11,14-18H2,1-2H3
• InChIKey: JTUKIFWSIFRGIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.058669
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -2.0008483
• LogD (pH = 7.4): -1.5582104
• Log P: 1.2648443
• 摩尔折射率: 133.1734 cm^3
• 极化性: 51.256794 Å^3
• 极化表面积: 93.7 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: 6
• 质子供体: 2
• Log P: 1.98
• LOG S: -5.76
• 极化表面积: 93.7 Å^2
• 可自由旋转的化学键: 6