N-[(5-chlorothiophen-2-yl)methyl]-1-{4-[(dimethylsulfamoyl)amino]phenyl}piperidin-4-amine

• ChemBase编号: 647055
• 分子式: C18H25ClN4O2S2
• 平均质量: 428.9997
• 单一同位素质量: 428.11074574
• SMILES: S(=O)(=O)(Nc1ccc(N2CCC(NCc3sc(cc3)Cl)CC2)cc1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)Nc1ccc(cc1)N1CCC(CC1)NCc1ccc(s1)Cl)C
• InChI: InChI=1S/C18H25ClN4O2S2/c1-22(2)27(24,25)21-15-3-5-16(6-4-15)23-11-9-14(10-12-23)20-13-17-7-8-18(19)26-17/h3-8,14,20-21H,9-13H2,1-2H3
• InChIKey: SFXYRARUGXHROA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chlorothiophen-2-yl)methyl]-1-{4-[(dimethylsulfamoyl)amino]phenyl}piperidin-4-amine
• IUPAC传统名: N-[(5-chlorothiophen-2-yl)methyl]-1-{4-[(dimethylsulfamoyl)amino]phenyl}piperidin-4-amine
• 别名: N'-[4-(4-{[(5-chloro-2-thienyl)methyl]amino}-1-piperidinyl)phenyl]-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 13.05768
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.58818936
• LogD (pH = 7.4): 0.8920491
• Log P: 2.4968798
• 摩尔折射率: 111.3615 cm^3
• 极化性: 44.027496 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: 3.33
• LOG S: -5.07
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 5