1-(1-{6-[(thiophen-2-ylmethyl)amino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}piperidin-4-yl)piperidin-3-ol

• ChemBase编号: 529049
• 分子式: C19H25N7O2S
• 平均质量: 415.5125
• 单一同位素质量: 415.17904408
• SMILES: c12nc(c(nc1non2)NCc1sccc1)N1CCC(N2CC(O)CCC2)CC1
• Canonical SMILES: OC1CCCN(C1)C1CCN(CC1)c1nc2nonc2nc1NCc1cccs1
• InChI: InChI=1S/C19H25N7O2S/c27-14-3-1-7-26(12-14)13-5-8-25(9-6-13)19-18(20-11-15-4-2-10-29-15)21-16-17(22-19)24-28-23-16/h2,4,10,13-14,27H,1,3,5-9,11-12H2,(H,20,21,23)
• InChIKey: RBFYJKKVLSSSEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{6-[(thiophen-2-ylmethyl)amino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}piperidin-4-yl)piperidin-3-ol
• IUPAC传统名: 1-(1-{6-[(thiophen-2-ylmethyl)amino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}piperidin-4-yl)piperidin-3-ol
• 别名: 1'-{6-[(2-thienylmethyl)amino][1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}-1,4'-bipiperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.865868
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.4897484
• LogD (pH = 7.4): 0.066857524
• Log P: 1.747293
• 摩尔折射率: 116.6731 cm^3
• 极化性: 41.418552 Å^3
• 极化表面积: 103.44 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: 2
• Log P: 3.55
• LOG S: -4.34
• 极化表面积: 103.44 Å^2
• 可自由旋转的化学键: 5