N-({1-[(3-fluoropyridin-4-yl)methyl]piperidin-4-yl}methyl)-5-hydroxypyrazine-2-carboxamide

• ChemBase编号: 547640
• 分子式: C17H20FN5O2
• 平均质量: 345.3714032
• 单一同位素质量: 345.16010313
• SMILES: c1(C(=O)NCC2CCN(Cc3c(F)cncc3)CC2)ncc(nc1)O
• Canonical SMILES: Oc1cnc(cn1)C(=O)NCC1CCN(CC1)Cc1ccncc1F
• InChI: InChI=1S/C17H20FN5O2/c18-14-8-19-4-1-13(14)11-23-5-2-12(3-6-23)7-22-17(25)15-9-21-16(24)10-20-15/h1,4,8-10,12H,2-3,5-7,11H2,(H,21,24)(H,22,25)
• InChIKey: DXLSFISHYLZHED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3-fluoropyridin-4-yl)methyl]piperidin-4-yl}methyl)-5-hydroxypyrazine-2-carboxamide
• IUPAC传统名: N-({1-[(3-fluoropyridin-4-yl)methyl]piperidin-4-yl}methyl)-5-hydroxypyrazine-2-carboxamide
• 别名: N-({1-[(3-fluoropyridin-4-yl)methyl]piperidin-4-yl}methyl)-5-hydroxypyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.715563
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6417466
• LogD (pH = 7.4): 0.023735257
• Log P: 0.42586935
• 摩尔折射率: 90.5829 cm^3
• 极化性: 34.10188 Å^3
• 极化表面积: 91.24 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: 6
• 质子供体: 2
• Log P: -0.09
• LOG S: -2.95
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 5