N-[(3R,4R)-3-hydroxy-1-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetyl}piperidin-4-yl]pyridine-2-carboxamide

• ChemBase编号: 741423
• 分子式: C16H20N6O3S
• 平均质量: 376.4334
• 单一同位素质量: 376.13175953
• SMILES: n1c([nH]nc1C)SCC(=O)N1C[C@H]([C@H](NC(=O)c2ncccc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1ccccn1)C(=O)CSc1[nH]nc(n1)C
• InChI: InChI=1S/C16H20N6O3S/c1-10-18-16(21-20-10)26-9-14(24)22-7-5-11(13(23)8-22)19-15(25)12-4-2-3-6-17-12/h2-4,6,11,13,23H,5,7-9H2,1H3,(H,19,25)(H,18,20,21)/t11-,13-/m1/s1
• InChIKey: UXGTWAJWGZFNON-DGCLKSJQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxy-1-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetyl}piperidin-4-yl]pyridine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxy-1-{2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]acetyl}piperidin-4-yl]pyridine-2-carboxamide
• 别名: N-((3R*,4R*)-3-hydroxy-1-{[(3-methyl-1H-1,2,4-triazol-5-yl)thio]acetyl}piperidin-4-yl)pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 8.308697
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.35612094
• LogD (pH = 7.4): -0.40446502
• Log P: -0.35543588
• 摩尔折射率: 97.6882 cm^3
• 极化性: 36.72475 Å^3
• 极化表面积: 124.1 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: 3
• Log P: -0.84
• LOG S: -2.54
• 极化表面积: 124.1 Å^2
• 可自由旋转的化学键: 5