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

• ChemBase ID: 522677
• Molecular Formular: C18H20N4O3S
• Molecular Mass: 372.4414
• Monoisotopic Mass: 372.12561152
• SMILES: N1(C(=O)CSc2ncccc2)C[C@H]([C@H](NC(=O)c2ccncc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1ccncc1)C(=O)CSc1ccccn1
• InChI: InChI=1S/C18H20N4O3S/c23-15-11-22(17(24)12-26-16-3-1-2-7-20-16)10-6-14(15)21-18(25)13-4-8-19-9-5-13/h1-5,7-9,14-15,23H,6,10-12H2,(H,21,25)/t14-,15-/m1/s1
• InChIKey: MVDZYELDEIBPFX-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.914664
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.24439305
• LogD (pH = 7.4): -0.23853637
• Log P: -0.23846129
• Molar Refractivity: 99.2576 cm^3
• Polarizability: 38.048008 Å^3
• Polar Surface Area: 95.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.3
• LOG S: -2.97
• Polar Surface Area: 95.42 Å^2
• Rotatable Bonds: 5