N-[(3R,4R)-1-[(5-acetylthiophen-3-yl)methyl]-3-hydroxypiperidin-4-yl]pyridine-4-carboxamide

• ChemBase ID: 685965
• Molecular Formular: C18H21N3O3S
• Molecular Mass: 359.44264
• Monoisotopic Mass: 359.13036255
• SMILES: c1(scc(c1)CN1C[C@H]([C@H](NC(=O)c2ccncc2)CC1)O)C(=O)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1ccncc1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C18H21N3O3S/c1-12(22)17-8-13(11-25-17)9-21-7-4-15(16(23)10-21)20-18(24)14-2-5-19-6-3-14/h2-3,5-6,8,11,15-16,23H,4,7,9-10H2,1H3,(H,20,24)/t15-,16-/m1/s1
• InChIKey: NUSKMNDKGDELHP-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-1-[(5-acetylthiophen-3-yl)methyl]-3-hydroxypiperidin-4-yl]pyridine-4-carboxamide
• IUPAC Traditional name: N-[(3R,4R)-1-[(5-acetylthiophen-3-yl)methyl]-3-hydroxypiperidin-4-yl]pyridine-4-carboxamide
• Synonyms: N-{(3R*,4R*)-1-[(5-acetyl-3-thienyl)methyl]-3-hydroxypiperidin-4-yl}isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.881865
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.6926035
• LogD (pH = 7.4): 0.30850446
• Log P: 0.3614032
• Molar Refractivity: 96.3297 cm^3
• Polarizability: 36.762505 Å^3
• Polar Surface Area: 82.53 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: -0.74
• LOG S: -2.5
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 5