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

• ChemBase ID: 745375
• Molecular Formular: C17H20N4O3S
• Molecular Mass: 360.4307
• Monoisotopic Mass: 360.12561152
• SMILES: N1(C(=O)Cc2nc(sc2)C)C[C@H]([C@H](NC(=O)c2ccncc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1ccncc1)C(=O)Cc1csc(n1)C
• InChI: InChI=1S/C17H20N4O3S/c1-11-19-13(10-25-11)8-16(23)21-7-4-14(15(22)9-21)20-17(24)12-2-5-18-6-3-12/h2-3,5-6,10,14-15,22H,4,7-9H2,1H3,(H,20,24)/t14-,15-/m1/s1
• InChIKey: GSCZUKZRCLNXER-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.914684
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.6090986
• LogD (pH = 7.4): -0.604713
• Log P: -0.6046568
• Molar Refractivity: 92.6946 cm^3
• Polarizability: 35.47333 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: -0.9
• LOG S: -2.37
• Polar Surface Area: 95.42 Å^2
• Rotatable Bonds: 4