3-[2-(aminomethyl)piperidine-1-carbonyl]-N-(1H-imidazol-2-ylmethyl)benzene-1-sulfonamide

• ChemBase编号: 759467
• 分子式: C17H23N5O3S
• 平均质量: 377.46122
• 单一同位素质量: 377.15216062
• SMILES: S(=O)(=O)(NCc1ncc[nH]1)c1cc(C(=O)N2C(CN)CCCC2)ccc1
• Canonical SMILES: NCC1CCCCN1C(=O)c1cccc(c1)S(=O)(=O)NCc1ncc[nH]1
• InChI: InChI=1S/C17H23N5O3S/c18-11-14-5-1-2-9-22(14)17(23)13-4-3-6-15(10-13)26(24,25)21-12-16-19-7-8-20-16/h3-4,6-8,10,14,21H,1-2,5,9,11-12,18H2,(H,19,20)
• InChIKey: AWOMPLVKFMVLLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(aminomethyl)piperidine-1-carbonyl]-N-(1H-imidazol-2-ylmethyl)benzene-1-sulfonamide
• IUPAC传统名: 3-[2-(aminomethyl)piperidine-1-carbonyl]-N-(1H-imidazol-2-ylmethyl)benzenesulfonamide
• 别名: 3-{[2-(aminomethyl)piperidin-1-yl]carbonyl}-N-(1H-imidazol-2-ylmethyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.939016
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.6711333
• LogD (pH = 7.4): -1.8807973
• Log P: -0.4725372
• 摩尔折射率: 98.6408 cm^3
• 极化性: 38.571712 Å^3
• 极化表面积: 121.18 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: 3
• Log P: -0.84
• LOG S: -2.54
• 极化表面积: 121.18 Å^2
• 可自由旋转的化学键: 5