N-[(3R,4R)-1-(5-chlorothiophene-2-carbonyl)-3-hydroxypiperidin-4-yl]pyridine-4-carboxamide

• ChemBase ID: 555092
• Molecular Formular: C16H16ClN3O3S
• Molecular Mass: 365.83454
• Monoisotopic Mass: 365.06009007
• SMILES: N1(C(=O)c2sc(cc2)Cl)C[C@H]([C@H](NC(=O)c2ccncc2)CC1)O
• Canonical SMILES: Clc1ccc(s1)C(=O)N1CC[C@H]([C@@H](C1)O)NC(=O)c1ccncc1
• InChI: InChI=1S/C16H16ClN3O3S/c17-14-2-1-13(24-14)16(23)20-8-5-11(12(21)9-20)19-15(22)10-3-6-18-7-4-10/h1-4,6-7,11-12,21H,5,8-9H2,(H,19,22)/t11-,12-/m1/s1
• InChIKey: OXADVOKKPAZWFU-VXGBXAGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-1-(5-chlorothiophene-2-carbonyl)-3-hydroxypiperidin-4-yl]pyridine-4-carboxamide
• IUPAC Traditional name: N-[(3R,4R)-1-(5-chlorothiophene-2-carbonyl)-3-hydroxypiperidin-4-yl]pyridine-4-carboxamide
• Synonyms: N-{(3R*,4R*)-1-[(5-chloro-2-thienyl)carbonyl]-3-hydroxypiperidin-4-yl}isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.914348
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9273075
• LogD (pH = 7.4): 0.93035287
• Log P: 0.93039197
• Molar Refractivity: 90.2207 cm^3
• Polarizability: 34.530716 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.37
• LOG S: -2.18
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 3