N-[(1-methyl-1H-imidazol-2-yl)methyl]-3-(4-methylpiperidine-1-carbonyl)benzene-1-sulfonamide

• ChemBase编号: 490695
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: S(=O)(=O)(NCc1n(ccn1)C)c1cc(C(=O)N2CCC(CC2)C)ccc1
• Canonical SMILES: CC1CCN(CC1)C(=O)c1cccc(c1)S(=O)(=O)NCc1nccn1C
• InChI: InChI=1S/C18H24N4O3S/c1-14-6-9-22(10-7-14)18(23)15-4-3-5-16(12-15)26(24,25)20-13-17-19-8-11-21(17)2/h3-5,8,11-12,14,20H,6-7,9-10,13H2,1-2H3
• InChIKey: UKBIVGAYKFLXIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-3-(4-methylpiperidine-1-carbonyl)benzene-1-sulfonamide
• IUPAC传统名: N-[(1-methylimidazol-2-yl)methyl]-3-(4-methylpiperidine-1-carbonyl)benzenesulfonamide
• 别名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-3-[(4-methylpiperidin-1-yl)carbonyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.857973
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.60046625
• LogD (pH = 7.4): 1.122736
• Log P: 1.1411759
• 摩尔折射率: 100.4661 cm^3
• 极化性: 38.7976 Å^3
• 极化表面积: 84.3 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: 1
• Log P: 0.88
• LOG S: -2.7
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 4