N-[(3R,4R)-1-(3-fluoro-4-methoxybenzoyl)-3-hydroxypiperidin-4-yl]pyridine-4-carboxamide

• ChemBase ID: 369869
• Molecular Formular: C19H20FN3O4
• Molecular Mass: 373.3782032
• Monoisotopic Mass: 373.14378436
• SMILES: N1(C(=O)c2cc(c(cc2)OC)F)C[C@H]([C@H](NC(=O)c2ccncc2)CC1)O
• Canonical SMILES: COc1ccc(cc1F)C(=O)N1CC[C@H]([C@@H](C1)O)NC(=O)c1ccncc1
• InChI: InChI=1S/C19H20FN3O4/c1-27-17-3-2-13(10-14(17)20)19(26)23-9-6-15(16(24)11-23)22-18(25)12-4-7-21-8-5-12/h2-5,7-8,10,15-16,24H,6,9,11H2,1H3,(H,22,25)/t15-,16-/m1/s1
• InChIKey: WGZYCNZDDAZBNJ-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-1-(3-fluoro-4-methoxybenzoyl)-3-hydroxypiperidin-4-yl]pyridine-4-carboxamide
• IUPAC Traditional name: N-[(3R,4R)-1-(3-fluoro-4-methoxybenzoyl)-3-hydroxypiperidin-4-yl]pyridine-4-carboxamide
• Synonyms: N-[(3R*,4R*)-1-(3-fluoro-4-methoxybenzoyl)-3-hydroxypiperidin-4-yl]isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.914369
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.22941603
• LogD (pH = 7.4): 0.23246151
• Log P: 0.23250064
• Molar Refractivity: 96.0457 cm^3
• Polarizability: 36.080704 Å^3
• Polar Surface Area: 91.76 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: -0.06
• LOG S: -3.18
• Polar Surface Area: 91.76 Å^2
• Rotatable Bonds: 4