N-[(3R,4R)-1-(5-cyanopyridin-2-yl)-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide

• ChemBase编号: 664144
• 分子式: C16H16N6O2
• 平均质量: 324.33724
• 单一同位素质量: 324.13347378
• SMILES: N1(c2ncc(C#N)cc2)C[C@H]([C@H](NC(=O)c2nccnc2)CC1)O
• Canonical SMILES: N#Cc1ccc(nc1)N1CC[C@H]([C@@H](C1)O)NC(=O)c1cnccn1
• InChI: InChI=1S/C16H16N6O2/c17-7-11-1-2-15(20-8-11)22-6-3-12(14(23)10-22)21-16(24)13-9-18-4-5-19-13/h1-2,4-5,8-9,12,14,23H,3,6,10H2,(H,21,24)/t12-,14-/m1/s1
• InChIKey: ARQMMUZDQMNQKN-TZMCWYRMSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-1-(5-cyanopyridin-2-yl)-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-1-(5-cyanopyridin-2-yl)-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide
• 别名: N-[(3R*,4R*)-1-(5-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): -0.5418582
• LogD (pH = 7.4): -0.5414252
• Log P: -0.5414194
• 摩尔折射率: 86.2722 cm^3
• 极化性: 32.204437 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: -0.53
• LOG S: -2.69
• 极化表面积: 115.03 Å^2
• 可自由旋转的化学键: 3