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

• ChemBase ID: 859794
• Molecular Formular: C16H19N5O3
• Molecular Mass: 329.35376
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-3-hydroxy-1-(4-methyl-1H-imidazole-5-carbonyl)piperidin-4-yl]pyridine-2-carboxamide
• IUPAC Traditional name: N-[(3R,4R)-3-hydroxy-1-(5-methyl-3H-imidazole-4-carbonyl)piperidin-4-yl]pyridine-2-carboxamide
• Synonyms: N-{(3R*,4R*)-3-hydroxy-1-[(4-methyl-1H-imidazol-5-yl)carbonyl]piperidin-4-yl}pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.919881
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.564787
• LogD (pH = 7.4): -1.4358834
• Log P: -1.4337784
• Molar Refractivity: 86.4179 cm^3
• Polarizability: 32.468594 Å^3
• Polar Surface Area: 111.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.59
• LOG S: -1.55
• Polar Surface Area: 111.21 Å^2
• Rotatable Bonds: 3