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

• ChemBase ID: 385007
• Molecular Formular: C19H21N3O4
• Molecular Mass: 355.38774
• Monoisotopic Mass: 355.15320617
• SMILES: N1(C(=O)c2c(c(O)ccc2)C)C[C@H]([C@H](NC(=O)c2ncccc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1ccccn1)C(=O)c1cccc(c1C)O
• InChI: InChI=1S/C19H21N3O4/c1-12-13(5-4-7-16(12)23)19(26)22-10-8-14(17(24)11-22)21-18(25)15-6-2-3-9-20-15/h2-7,9,14,17,23-24H,8,10-11H2,1H3,(H,21,25)/t14-,17-/m1/s1
• InChIKey: XYBQRTVYPNKIQO-RHSMWYFYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.277007
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.8430871
• LogD (pH = 7.4): 0.837484
• Log P: 0.84317636
• Molar Refractivity: 96.0162 cm^3
• Polarizability: 36.20845 Å^3
• Polar Surface Area: 102.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.5
• LOG S: -2.09
• Polar Surface Area: 102.76 Å^2
• Rotatable Bonds: 3