N-{4-[4-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]phenyl}ethane-1-sulfonamide

• ChemBase编号: 440015
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: S(=O)(=O)(Nc1ccc(C(=O)N2CCC(c3n(ccn3)C)CC2)cc1)CC
• Canonical SMILES: CCS(=O)(=O)Nc1ccc(cc1)C(=O)N1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C18H24N4O3S/c1-3-26(24,25)20-16-6-4-15(5-7-16)18(23)22-11-8-14(9-12-22)17-19-10-13-21(17)2/h4-7,10,13-14,20H,3,8-9,11-12H2,1-2H3
• InChIKey: IBZXRSJWESLMMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[4-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]phenyl}ethane-1-sulfonamide
• IUPAC传统名: N-{4-[4-(1-methylimidazol-2-yl)piperidine-1-carbonyl]phenyl}ethanesulfonamide
• 别名: N-(4-{[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}phenyl)ethanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.194929
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.044620533
• LogD (pH = 7.4): 0.61259043
• Log P: 0.6513475
• 摩尔折射率: 100.5738 cm^3
• 极化性: 38.82937 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: 0.27
• LOG S: -3.48
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 4