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

• ChemBase ID: 540373
• Molecular Formular: C18H17ClFN3O3
• Molecular Mass: 377.7972832
• Monoisotopic Mass: 377.09424732
• SMILES: C(=O)(c1c(cc(cc1)F)Cl)N1C[C@H]([C@H](NC(=O)c2ncccc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1ccccn1)C(=O)c1ccc(cc1Cl)F
• InChI: InChI=1S/C18H17ClFN3O3/c19-13-9-11(20)4-5-12(13)18(26)23-8-6-14(16(24)10-23)22-17(25)15-3-1-2-7-21-15/h1-5,7,9,14,16,24H,6,8,10H2,(H,22,25)/t14-,16-/m1/s1
• InChIKey: IJIXITDKZSUJOW-GDBMZVCRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-1-(2-chloro-4-fluorobenzoyl)-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide
• IUPAC Traditional name: N-[(3R,4R)-1-(2-chloro-4-fluorobenzoyl)-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide
• Synonyms: N-[(3R*,4R*)-1-(2-chloro-4-fluorobenzoyl)-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.063757
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3800498
• LogD (pH = 7.4): 1.3800666
• Log P: 1.3800669
• Molar Refractivity: 94.0153 cm^3
• Polarizability: 35.49131 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: 0.28
• LOG S: -3.5
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 3