N-[(3R,4R)-3-hydroxy-1-(4-methyl-1H-imidazole-5-carbonyl)piperidin-4-yl]pyridine-2-carboxamide

• ChemBase编号: 859794
• 分子式: C16H19N5O3
• 平均质量: 329.35376
• 单一同位素质量: 329.14878949
• SMILES: c1(C(=O)N2C[C@H]([C@H](NC(=O)c3ncccc3)CC2)O)c(nc[nH]1)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1ccccn1)C(=O)c1[nH]cnc1C
• InChI: InChI=1S/C16H19N5O3/c1-10-14(19-9-18-10)16(24)21-7-5-11(13(22)8-21)20-15(23)12-4-2-3-6-17-12/h2-4,6,9,11,13,22H,5,7-8H2,1H3,(H,18,19)(H,20,23)/t11-,13-/m1/s1
• InChIKey: MMTBRFJBDRXRGK-DGCLKSJQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.919881
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.564787
• LogD (pH = 7.4): -1.4358834
• Log P: -1.4337784
• 摩尔折射率: 86.4179 cm^3
• 极化性: 32.468594 Å^3
• 极化表面积: 111.21 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: 3
• Log P: -1.59
• LOG S: -1.55
• 极化表面积: 111.21 Å^2
• 可自由旋转的化学键: 3