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

• ChemBase ID: 769224
• Molecular Formular: C18H20N4O3
• Molecular Mass: 340.3764
• Monoisotopic Mass: 340.15354052
• SMILES: N1(C(=O)Cc2ccncc2)C[C@H]([C@H](NC(=O)c2ccncc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1ccncc1)C(=O)Cc1ccncc1
• InChI: InChI=1S/C18H20N4O3/c23-16-12-22(17(24)11-13-1-6-19-7-2-13)10-5-15(16)21-18(25)14-3-8-20-9-4-14/h1-4,6-9,15-16,23H,5,10-12H2,(H,21,25)/t15-,16-/m1/s1
• InChIKey: RRVIVIURRWBLJX-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.914684
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1064453
• LogD (pH = 7.4): -0.9917604
• Log P: -0.9900371
• Molar Refractivity: 91.2606 cm^3
• Polarizability: 34.978786 Å^3
• Polar Surface Area: 95.42 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: -1.28
• LOG S: -0.6
• Polar Surface Area: 95.42 Å^2
• Rotatable Bonds: 4