N-[(3R,4R)-1-(3-fluoropyridin-2-yl)-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide

• ChemBase编号: 509220
• 分子式: C15H16FN5O2
• 平均质量: 317.3182432
• 单一同位素质量: 317.128803
• SMILES: N1(c2ncccc2F)C[C@H]([C@H](NC(=O)c2nccnc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1nccnc1)c1ncccc1F
• InChI: InChI=1S/C15H16FN5O2/c16-10-2-1-4-19-14(10)21-7-3-11(13(22)9-21)20-15(23)12-8-17-5-6-18-12/h1-2,4-6,8,11,13,22H,3,7,9H2,(H,20,23)/t11-,13-/m1/s1
• InChIKey: ALCGQWBQNDOQEM-DGCLKSJQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-1-(3-fluoropyridin-2-yl)-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-1-(3-fluoropyridin-2-yl)-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide
• 别名: N-[(3R*,4R*)-1-(3-fluoropyridin-2-yl)-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.500846
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.27097195
• LogD (pH = 7.4): -0.25502142
• Log P: -0.25481367
• 摩尔折射率: 80.767 cm^3
• 极化性: 30.098253 Å^3
• 极化表面积: 91.24 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: 2
• Log P: -0.39
• LOG S: -2.49
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 3