3-(1H-imidazol-1-ylmethyl)-N-(2-methyl-5-sulfamoylphenyl)piperidine-1-carboxamide

• ChemBase编号: 654618
• 分子式: C17H23N5O3S
• 平均质量: 377.46122
• 单一同位素质量: 377.15216062
• SMILES: S(=O)(=O)(c1cc(NC(=O)N2CC(Cn3cncc3)CCC2)c(cc1)C)N
• Canonical SMILES: O=C(N1CCCC(C1)Cn1cncc1)Nc1cc(ccc1C)S(=O)(=O)N
• InChI: InChI=1S/C17H23N5O3S/c1-13-4-5-15(26(18,24)25)9-16(13)20-17(23)22-7-2-3-14(11-22)10-21-8-6-19-12-21/h4-6,8-9,12,14H,2-3,7,10-11H2,1H3,(H,20,23)(H2,18,24,25)
• InChIKey: XQFIPNMOFUVXIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-imidazol-1-ylmethyl)-N-(2-methyl-5-sulfamoylphenyl)piperidine-1-carboxamide
• IUPAC传统名: 3-(imidazol-1-ylmethyl)-N-(2-methyl-5-sulfamoylphenyl)piperidine-1-carboxamide
• 别名: N-[5-(aminosulfonyl)-2-methylphenyl]-3-(1H-imidazol-1-ylmethyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.315445
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3288658
• LogD (pH = 7.4): 0.79261553
• Log P: 0.8614609
• 摩尔折射率: 100.6819 cm^3
• 极化性: 38.32119 Å^3
• 极化表面积: 110.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.47
• LOG S: -2.86
• 极化表面积: 110.32 Å^2
• 可自由旋转的化学键: 4