N-({4-[(3-fluorophenyl)methoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)pyridine-4-carboxamide

• ChemBase ID: 649303
• Molecular Formular: C25H25FN2O3
• Molecular Mass: 420.4760032
• Monoisotopic Mass: 420.18492089
• SMILES: N(C(=O)c1ccncc1)(Cc1ccc(OCc2cc(F)ccc2)cc1)CC1OCCC1
• Canonical SMILES: Fc1cccc(c1)COc1ccc(cc1)CN(C(=O)c1ccncc1)CC1CCCO1
• InChI: InChI=1S/C25H25FN2O3/c26-22-4-1-3-20(15-22)18-31-23-8-6-19(7-9-23)16-28(17-24-5-2-14-30-24)25(29)21-10-12-27-13-11-21/h1,3-4,6-13,15,24H,2,5,14,16-18H2
• InChIKey: NXWCMSKJZRSVRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({4-[(3-fluorophenyl)methoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)pyridine-4-carboxamide
• IUPAC Traditional name: N-({4-[(3-fluorophenyl)methoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)pyridine-4-carboxamide
• Synonyms: N-{4-[(3-fluorobenzyl)oxy]benzyl}-N-(tetrahydro-2-furanylmethyl)isonicotinamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.9033506
• LogD (pH = 7.4): 3.9060967
• Log P: 3.9061317
• Molar Refractivity: 116.9324 cm^3
• Polarizability: 44.630234 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.25
• LOG S: -5.24
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 8