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

• ChemBase ID: 846418
• Molecular Formular: C21H23N5O2
• Molecular Mass: 377.43962
• Monoisotopic Mass: 377.185175
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN1C[C@H]([C@H](NC(=O)c2ncccc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1ccccn1)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C21H23N5O2/c27-19-14-26(11-9-17(19)24-21(28)18-8-4-5-10-22-18)13-16-12-23-25-20(16)15-6-2-1-3-7-15/h1-8,10,12,17,19,27H,9,11,13-14H2,(H,23,25)(H,24,28)/t17-,19-/m1/s1
• InChIKey: PVLMZJIIASFRJA-IEBWSBKVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.931528
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.82262623
• LogD (pH = 7.4): 0.93775946
• Log P: 1.6139843
• Molar Refractivity: 107.1166 cm^3
• Polarizability: 42.08283 Å^3
• Polar Surface Area: 94.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.42
• LOG S: -2.31
• Polar Surface Area: 94.14 Å^2
• Rotatable Bonds: 5