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

• ChemBase ID: 699351
• Molecular Formular: C17H21N5O3
• Molecular Mass: 343.38034
• Monoisotopic Mass: 343.16443956
• SMILES: N1(C(=O)Cn2ncc(c2)C)C[C@H]([C@H](NC(=O)c2ncccc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1ccccn1)C(=O)Cn1ncc(c1)C
• InChI: InChI=1S/C17H21N5O3/c1-12-8-19-22(9-12)11-16(24)21-7-5-13(15(23)10-21)20-17(25)14-4-2-3-6-18-14/h2-4,6,8-9,13,15,23H,5,7,10-11H2,1H3,(H,20,25)/t13-,15-/m1/s1
• InChIKey: AAZVZRMWYFSGOJ-UKRRQHHQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.064152
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.6051177
• LogD (pH = 7.4): -0.6049995
• Log P: -0.6049979
• Molar Refractivity: 101.7671 cm^3
• Polarizability: 34.49089 Å^3
• Polar Surface Area: 100.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.77
• LOG S: -2.36
• Polar Surface Area: 100.35 Å^2
• Rotatable Bonds: 4