N-[(3R,4R)-1-(6-cyanopyridin-2-yl)-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide

• ChemBase编号: 558270
• 分子式: C16H16N6O2
• 平均质量: 324.33724
• 单一同位素质量: 324.13347378
• SMILES: N1(c2nc(C#N)ccc2)C[C@H]([C@H](NC(=O)c2nccnc2)CC1)O
• Canonical SMILES: N#Cc1cccc(n1)N1CC[C@H]([C@@H](C1)O)NC(=O)c1cnccn1
• InChI: InChI=1S/C16H16N6O2/c17-8-11-2-1-3-15(20-11)22-7-4-12(14(23)10-22)21-16(24)13-9-18-5-6-19-13/h1-3,5-6,9,12,14,23H,4,7,10H2,(H,21,24)/t12-,14-/m1/s1
• InChIKey: MXTLYINBQHRKCT-TZMCWYRMSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-1-(6-cyanopyridin-2-yl)-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-1-(6-cyanopyridin-2-yl)-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide
• 别名: N-[(3R*,4R*)-1-(6-cyanopyridin-2-yl)-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.500874
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.15585889
• LogD (pH = 7.4): -0.15557304
• Log P: -0.15556908
• 摩尔折射率: 85.9002 cm^3
• 极化性: 32.21021 Å^3
• 极化表面积: 115.03 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: 6
• 质子供体: 2
• Log P: -0.94
• LOG S: -2.34
• 极化表面积: 115.03 Å^2
• 可自由旋转的化学键: 3