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

• ChemBase ID: 708596
• Molecular Formular: C18H20N4O3S
• Molecular Mass: 372.4414
• Monoisotopic Mass: 372.12561152
• SMILES: N1(C(=O)CSc2ccncc2)C[C@H]([C@H](NC(=O)c2ccncc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1ccncc1)C(=O)CSc1ccncc1
• InChI: InChI=1S/C18H20N4O3S/c23-16-11-22(17(24)12-26-14-3-8-20-9-4-14)10-5-15(16)21-18(25)13-1-6-19-7-2-13/h1-4,6-9,15-16,23H,5,10-12H2,(H,21,25)/t15-,16-/m1/s1
• InChIKey: LTDNOTDUCSRZBM-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.914665
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.93794155
• LogD (pH = 7.4): -0.8344468
• Log P: -0.8329188
• Molar Refractivity: 98.9441 cm^3
• Polarizability: 38.032696 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: -0.8
• LOG S: -2.54
• Polar Surface Area: 95.42 Å^2
• Rotatable Bonds: 5