N-[(3R,4R)-3-hydroxy-1-(3-methoxypyrazin-2-yl)piperidin-4-yl]pyridine-2-carboxamide

• ChemBase ID: 534457
• Molecular Formular: C16H19N5O3
• Molecular Mass: 329.35376
• Monoisotopic Mass: 329.14878949
• SMILES: N1(c2c(nccn2)OC)C[C@H]([C@H](NC(=O)c2ncccc2)CC1)O
• Canonical SMILES: COc1nccnc1N1CC[C@H]([C@@H](C1)O)NC(=O)c1ccccn1
• InChI: InChI=1S/C16H19N5O3/c1-24-16-14(18-7-8-19-16)21-9-5-11(13(22)10-21)20-15(23)12-4-2-3-6-17-12/h2-4,6-8,11,13,22H,5,9-10H2,1H3,(H,20,23)/t11-,13-/m1/s1
• InChIKey: ACSXVURUUWPYKC-DGCLKSJQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-3-hydroxy-1-(3-methoxypyrazin-2-yl)piperidin-4-yl]pyridine-2-carboxamide
• IUPAC Traditional name: N-[(3R,4R)-3-hydroxy-1-(3-methoxypyrazin-2-yl)piperidin-4-yl]pyridine-2-carboxamide
• Synonyms: N-[(3R*,4R*)-3-hydroxy-1-(3-methoxypyrazin-2-yl)piperidin-4-yl]pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.065786
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.039203096
• LogD (pH = 7.4): 0.039269727
• Log P: 0.03927067
• Molar Refractivity: 87.3273 cm^3
• Polarizability: 32.899696 Å^3
• Polar Surface Area: 100.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.18
• LOG S: -3.06
• Polar Surface Area: 100.47 Å^2
• Rotatable Bonds: 4