4-(4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}benzenesulfonyl)morpholine

• ChemBase编号: 691447
• 分子式: C17H22N4O3S
• 平均质量: 362.44658
• 单一同位素质量: 362.14126158
• SMILES: S(=O)(=O)(N1CCOCC1)c1ccc(CN2Cc3c([nH]cn3)CC2)cc1
• Canonical SMILES: O=S(=O)(c1ccc(cc1)CN1CCc2c(C1)nc[nH]2)N1CCOCC1
• InChI: InChI=1S/C17H22N4O3S/c22-25(23,21-7-9-24-10-8-21)15-3-1-14(2-4-15)11-20-6-5-16-17(12-20)19-13-18-16/h1-4,13H,5-12H2,(H,18,19)
• InChIKey: AKKFKDCDWKCPTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}benzenesulfonyl)morpholine
• IUPAC传统名: 4-(4-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}benzenesulfonyl)morpholine
• 别名: 5-[4-(morpholin-4-ylsulfonyl)benzyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.044271
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7478187
• LogD (pH = 7.4): -0.13448326
• Log P: 0.16818818
• 摩尔折射率: 95.9692 cm^3
• 极化性: 37.446392 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.03
• LOG S: -0.81
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 3