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

• ChemBase ID: 569611
• Molecular Formular: C19H21N3O4
• Molecular Mass: 355.38774
• Monoisotopic Mass: 355.15320617
• SMILES: N1(C(=O)c2ccc(cc2)CO)C[C@H]([C@H](NC(=O)c2cnccc2)CC1)O
• Canonical SMILES: OCc1ccc(cc1)C(=O)N1CC[C@H]([C@@H](C1)O)NC(=O)c1cccnc1
• InChI: InChI=1S/C19H21N3O4/c23-12-13-3-5-14(6-4-13)19(26)22-9-7-16(17(24)11-22)21-18(25)15-2-1-8-20-10-15/h1-6,8,10,16-17,23-24H,7,9,11-12H2,(H,21,25)/t16-,17-/m1/s1
• InChIKey: HGGVWZBTSUPCTG-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-3-hydroxy-1-[4-(hydroxymethyl)benzoyl]piperidin-4-yl]pyridine-3-carboxamide
• IUPAC Traditional name: N-[(3R,4R)-3-hydroxy-1-[4-(hydroxymethyl)benzoyl]piperidin-4-yl]pyridine-3-carboxamide
• Synonyms: N-{(3R*,4R*)-3-hydroxy-1-[4-(hydroxymethyl)benzoyl]piperidin-4-yl}nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.700492
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.5249557
• LogD (pH = 7.4): -0.51994437
• Log P: -0.5198798
• Molar Refractivity: 96.182 cm^3
• Polarizability: 36.28517 Å^3
• Polar Surface Area: 102.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.57
• LOG S: -1.76
• Polar Surface Area: 102.76 Å^2
• Rotatable Bonds: 4