1-{4-[(dimethylsulfamoyl)amino]phenyl}-N-(thiophen-3-ylmethyl)piperidin-4-amine

• ChemBase编号: 586746
• 分子式: C18H26N4O2S2
• 平均质量: 394.55464
• 单一同位素质量: 394.14971809
• SMILES: S(=O)(=O)(Nc1ccc(N2CCC(NCc3cscc3)CC2)cc1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)Nc1ccc(cc1)N1CCC(CC1)NCc1cscc1)C
• InChI: InChI=1S/C18H26N4O2S2/c1-21(2)26(23,24)20-17-3-5-18(6-4-17)22-10-7-16(8-11-22)19-13-15-9-12-25-14-15/h3-6,9,12,14,16,19-20H,7-8,10-11,13H2,1-2H3
• InChIKey: OZPMHUVECLWFGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(dimethylsulfamoyl)amino]phenyl}-N-(thiophen-3-ylmethyl)piperidin-4-amine
• IUPAC传统名: 1-{4-[(dimethylsulfamoyl)amino]phenyl}-N-(thiophen-3-ylmethyl)piperidin-4-amine
• 别名: N,N-dimethyl-N'-(4-{4-[(3-thienylmethyl)amino]-1-piperidinyl}phenyl)sulfamide

理论计算性质

JChem

• Acid pKa: 13.057742
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5972536
• LogD (pH = 7.4): -0.40667596
• Log P: 1.5943998
• 摩尔折射率: 107.6127 cm^3
• 极化性: 42.07507 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.58
• LOG S: -4.36
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 5