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

• ChemBase ID: 838040
• Molecular Formular: C18H19ClFN3O2
• Molecular Mass: 363.8137632
• Monoisotopic Mass: 363.11498276
• SMILES: C(=O)(N[C@H]1[C@@H](CN(Cc2cc(c(cc2)Cl)F)CC1)O)c1ccncc1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1ccncc1)Cc1ccc(c(c1)F)Cl
• InChI: InChI=1S/C18H19ClFN3O2/c19-14-2-1-12(9-15(14)20)10-23-8-5-16(17(24)11-23)22-18(25)13-3-6-21-7-4-13/h1-4,6-7,9,16-17,24H,5,8,10-11H2,(H,22,25)/t16-,17-/m1/s1
• InChIKey: XVGMWSNCEOOLTO-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-1-[(4-chloro-3-fluorophenyl)methyl]-3-hydroxypiperidin-4-yl]pyridine-4-carboxamide
• IUPAC Traditional name: N-[(3R,4R)-1-[(4-chloro-3-fluorophenyl)methyl]-3-hydroxypiperidin-4-yl]pyridine-4-carboxamide
• Synonyms: N-[(3R*,4R*)-1-(4-chloro-3-fluorobenzyl)-3-hydroxypiperidin-4-yl]isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.924219
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.47649118
• LogD (pH = 7.4): 1.5696423
• Log P: 1.6376209
• Molar Refractivity: 94.0582 cm^3
• Polarizability: 35.932335 Å^3
• Polar Surface Area: 65.46 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: 0.98
• LOG S: -2.69
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 4