N-[(3R,4R)-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide

• ChemBase ID: 512735
• Molecular Formular: C17H23N5O2
• Molecular Mass: 329.39682
• Monoisotopic Mass: 329.185175
• SMILES: c1(cn(nc1)CC)CN1C[C@H]([C@H](NC(=O)c2ncccc2)CC1)O
• Canonical SMILES: CCn1ncc(c1)CN1CC[C@H]([C@@H](C1)O)NC(=O)c1ccccn1
• InChI: InChI=1S/C17H23N5O2/c1-2-22-11-13(9-19-22)10-21-8-6-14(16(23)12-21)20-17(24)15-5-3-4-7-18-15/h3-5,7,9,11,14,16,23H,2,6,8,10,12H2,1H3,(H,20,24)/t14-,16-/m1/s1
• InChIKey: HTEQXSYOCQMWIP-GDBMZVCRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide
• IUPAC Traditional name: N-[(3R,4R)-1-[(1-ethylpyrazol-4-yl)methyl]-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide
• Synonyms: N-{(3R*,4R*)-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-hydroxypiperidin-4-yl}pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.077716
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7127185
• LogD (pH = 7.4): -0.18148808
• Log P: 0.06139265
• Molar Refractivity: 102.317 cm^3
• Polarizability: 34.753723 Å^3
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.11
• LOG S: -1.96
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 5