N-[(3R,4R)-3-hydroxy-1-[2-(2-methyl-1H-imidazol-1-yl)acetyl]piperidin-4-yl]pyrazine-2-carboxamide

• ChemBase编号: 664820
• 分子式: C16H20N6O3
• 平均质量: 344.3684
• 单一同位素质量: 344.15968853
• SMILES: N1(C(=O)Cn2c(ncc2)C)C[C@H]([C@H](NC(=O)c2nccnc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1nccnc1)C(=O)Cn1ccnc1C
• InChI: InChI=1S/C16H20N6O3/c1-11-18-5-7-21(11)10-15(24)22-6-2-12(14(23)9-22)20-16(25)13-8-17-3-4-19-13/h3-5,7-8,12,14,23H,2,6,9-10H2,1H3,(H,20,25)/t12-,14-/m1/s1
• InChIKey: TVUMDRMQDRAJHM-TZMCWYRMSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxy-1-[2-(2-methyl-1H-imidazol-1-yl)acetyl]piperidin-4-yl]pyrazine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxy-1-[2-(2-methylimidazol-1-yl)acetyl]piperidin-4-yl]pyrazine-2-carboxamide
• 别名: N-{(3R*,4R*)-3-hydroxy-1-[(2-methyl-1H-imidazol-1-yl)acetyl]piperidin-4-yl}pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.500387
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.5390122
• LogD (pH = 7.4): -2.7540724
• Log P: -2.535681
• 摩尔折射率: 87.9578 cm^3
• 极化性: 33.64764 Å^3
• 极化表面积: 113.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.9
• LOG S: -1.4
• 极化表面积: 113.24 Å^2
• 可自由旋转的化学键: 4