N-(5-{[4-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]methyl}pyrimidin-2-yl)benzenesulfonamide

• ChemBase编号: 641931
• 分子式: C18H20N6O3S
• 平均质量: 400.4548
• 单一同位素质量: 400.13175953
• SMILES: S(=O)(=O)(Nc1ncc(CN2CCC(c3ncon3)CC2)cn1)c1ccccc1
• Canonical SMILES: O=S(=O)(c1ccccc1)Nc1ncc(cn1)CN1CCC(CC1)c1nocn1
• InChI: InChI=1S/C18H20N6O3S/c25-28(26,16-4-2-1-3-5-16)23-18-19-10-14(11-20-18)12-24-8-6-15(7-9-24)17-21-13-27-22-17/h1-5,10-11,13,15H,6-9,12H2,(H,19,20,23)
• InChIKey: AXAPJHVLGHIKSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-{[4-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]methyl}pyrimidin-2-yl)benzenesulfonamide
• IUPAC传统名: N-(5-{[4-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]methyl}pyrimidin-2-yl)benzenesulfonamide
• 别名: N-(5-{[4-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]methyl}pyrimidin-2-yl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 6.783015
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.11356209
• LogD (pH = 7.4): 0.9135219
• Log P: 0.91617125
• 摩尔折射率: 105.0799 cm^3
• 极化性: 39.93918 Å^3
• 极化表面积: 114.11 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: 8
• 质子供体: 1
• Log P: 0.16
• LOG S: -2.56
• 极化表面积: 114.11 Å^2
• 可自由旋转的化学键: 5