6-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]pyridine-3-carboxamide

• ChemBase ID: 689427
• Molecular Formular: C17H18FN3O2
• Molecular Mass: 315.3421232
• Monoisotopic Mass: 315.13830505
• SMILES: c1(C(=O)N)cnc(Oc2c(cc(CN3CCCC3)cc2)F)cc1
• Canonical SMILES: Fc1cc(ccc1Oc1ccc(cn1)C(=O)N)CN1CCCC1
• InChI: InChI=1S/C17H18FN3O2/c18-14-9-12(11-21-7-1-2-8-21)3-5-15(14)23-16-6-4-13(10-20-16)17(19)22/h3-6,9-10H,1-2,7-8,11H2,(H2,19,22)
• InChIKey: KKUGJKJTPUVMED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]pyridine-3-carboxamide
• IUPAC Traditional name: 6-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]pyridine-3-carboxamide
• Synonyms: 6-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]nicotinamide

CALCULATED PROPERTIES

JChem

• Polarizability: 32.27353 Å^3
• Polar Surface Area: 68.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.462289
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3771918
• LogD (pH = 7.4): 1.3952365
• Log P: 2.1908545
• Molar Refractivity: 85.8339 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 68.45 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 1.79
• LOG S: -3.03