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

• ChemBase ID: 681768
• Molecular Formular: C21H20N4O3
• Molecular Mass: 376.4085
• Monoisotopic Mass: 376.15354052
• SMILES: N1(C(=O)c2ncc3c(c2)cccc3)C[C@H]([C@H](NC(=O)c2ccncc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1ccncc1)C(=O)c1ncc2c(c1)cccc2
• InChI: InChI=1S/C21H20N4O3/c26-19-13-25(10-7-17(19)24-20(27)14-5-8-22-9-6-14)21(28)18-11-15-3-1-2-4-16(15)12-23-18/h1-6,8-9,11-12,17,19,26H,7,10,13H2,(H,24,27)/t17-,19-/m1/s1
• InChIKey: RMWZPWIYCFFYET-IEBWSBKVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-3-hydroxy-1-(isoquinoline-3-carbonyl)piperidin-4-yl]pyridine-4-carboxamide
• IUPAC Traditional name: N-[(3R,4R)-3-hydroxy-1-(isoquinoline-3-carbonyl)piperidin-4-yl]pyridine-4-carboxamide
• Synonyms: N-[(3R*,4R*)-3-hydroxy-1-(isoquinolin-3-ylcarbonyl)piperidin-4-yl]isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.914328
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.40202007
• LogD (pH = 7.4): 0.40508524
• Log P: 0.40512463
• Molar Refractivity: 103.2874 cm^3
• Polarizability: 40.40319 Å^3
• Polar Surface Area: 95.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.44
• LOG S: -2.88
• Polar Surface Area: 95.42 Å^2
• Rotatable Bonds: 3