N-(4-methoxy-2-methylphenyl)-3-(thiophene-2-sulfonamidomethyl)piperidine-1-carboxamide

• ChemBase编号: 478010
• 分子式: C19H25N3O4S2
• 平均质量: 423.5495
• 单一同位素质量: 423.1286483
• SMILES: S(=O)(=O)(c1sccc1)NCC1CN(C(=O)Nc2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)N1CCCC(C1)CNS(=O)(=O)c1cccs1
• InChI: InChI=1S/C19H25N3O4S2/c1-14-11-16(26-2)7-8-17(14)21-19(23)22-9-3-5-15(13-22)12-20-28(24,25)18-6-4-10-27-18/h4,6-8,10-11,15,20H,3,5,9,12-13H2,1-2H3,(H,21,23)
• InChIKey: NVTDTGNWLMPYAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methoxy-2-methylphenyl)-3-(thiophene-2-sulfonamidomethyl)piperidine-1-carboxamide
• IUPAC传统名: N-(4-methoxy-2-methylphenyl)-3-(thiophene-2-sulfonamidomethyl)piperidine-1-carboxamide
• 别名: N-(4-methoxy-2-methylphenyl)-3-{[(2-thienylsulfonyl)amino]methyl}-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 8.798523
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7685041
• LogD (pH = 7.4): 2.7536607
• Log P: 2.7686975
• 摩尔折射率: 110.456 cm^3
• 极化性: 42.72108 Å^3
• 极化表面积: 87.74 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: 5
• 质子供体: 2
• Log P: 2.02
• LOG S: -4.88
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 4