N-[(3R,4R)-1-[2-(4-chlorophenyl)acetyl]-3-hydroxypiperidin-4-yl]pyridine-4-carboxamide

• ChemBase ID: 826870
• Molecular Formular: C19H20ClN3O3
• Molecular Mass: 373.8334
• Monoisotopic Mass: 373.1193192
• SMILES: N1(C(=O)Cc2ccc(Cl)cc2)C[C@H]([C@H](NC(=O)c2ccncc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1ccncc1)C(=O)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C19H20ClN3O3/c20-15-3-1-13(2-4-15)11-18(25)23-10-7-16(17(24)12-23)22-19(26)14-5-8-21-9-6-14/h1-6,8-9,16-17,24H,7,10-12H2,(H,22,26)/t16-,17-/m1/s1
• InChIKey: DHLSHCLLYHKDFT-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.914684
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8285955
• LogD (pH = 7.4): 0.8316409
• Log P: 0.83168
• Molar Refractivity: 98.2223 cm^3
• Polarizability: 37.753254 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.81
• LOG S: -2.62
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 4