3-[({1-[6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperidin-4-yl}oxy)methyl]pyridine

• ChemBase编号: 545975
• 分子式: C19H23N7O2
• 平均质量: 381.43162
• 单一同位素质量: 381.19132301
• SMILES: n1c2c(nc(c1N1CCCC1)N1CCC(CC1)OCc1cnccc1)non2
• Canonical SMILES: c1ccc(cn1)COC1CCN(CC1)c1nc2nonc2nc1N1CCCC1
• InChI: InChI=1S/C19H23N7O2/c1-2-9-25(8-1)18-19(22-17-16(21-18)23-28-24-17)26-10-5-15(6-11-26)27-13-14-4-3-7-20-12-14/h3-4,7,12,15H,1-2,5-6,8-11,13H2
• InChIKey: DGZMFADFNAGRBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({1-[6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperidin-4-yl}oxy)methyl]pyridine
• IUPAC传统名: 3-[({1-[6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperidin-4-yl}oxy)methyl]pyridine
• 别名: 5-[4-(3-pyridinylmethoxy)-1-piperidinyl]-6-(1-pyrrolidinyl)[1,2,5]oxadiazolo[3,4-b]pyrazine

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 1.7565707
• LogD (pH = 7.4): 1.8158944
• Log P: 1.8167198
• 摩尔折射率: 108.923 cm^3
• 极化性: 38.53971 Å^3
• 极化表面积: 93.3 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: 7
• 质子供体: 0
• Log P: 3.61
• LOG S: -3.78
• 极化表面积: 93.3 Å^2
• 可自由旋转的化学键: 5