N-benzyl-4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidine-1-sulfonamide

• ChemBase编号: 765939
• 分子式: C17H24N4O3S
• 平均质量: 364.46246
• 单一同位素质量: 364.15691165
• SMILES: S(=O)(=O)(N1CCC(C(c2n(ccn2)C)O)CC1)NCc1ccccc1
• Canonical SMILES: OC(c1nccn1C)C1CCN(CC1)S(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C17H24N4O3S/c1-20-12-9-18-17(20)16(22)15-7-10-21(11-8-15)25(23,24)19-13-14-5-3-2-4-6-14/h2-6,9,12,15-16,19,22H,7-8,10-11,13H2,1H3
• InChIKey: VIQASIFJYHMWST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidine-1-sulfonamide
• IUPAC传统名: N-benzyl-4-[hydroxy(1-methylimidazol-2-yl)methyl]piperidine-1-sulfonamide
• 别名: N-benzyl-4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidine-1-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.996805
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.065232866
• LogD (pH = 7.4): 0.28953323
• Log P: 0.29765964
• 摩尔折射率: 96.223 cm^3
• 极化性: 38.132504 Å^3
• 极化表面积: 87.46 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: 0.15
• LOG S: -3.29
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 4