2-fluoro-6-({[3-(1H-imidazol-1-yl)propyl](pyridin-3-ylmethyl)amino}methyl)phenol

• ChemBase ID: 619511
• Molecular Formular: C19H21FN4O
• Molecular Mass: 340.3946432
• Monoisotopic Mass: 340.16993953
• SMILES: c1(c(c(F)ccc1)O)CN(Cc1cnccc1)CCCn1cncc1
• Canonical SMILES: Oc1c(cccc1F)CN(Cc1cccnc1)CCCn1ccnc1
• InChI: InChI=1S/C19H21FN4O/c20-18-6-1-5-17(19(18)25)14-24(13-16-4-2-7-21-12-16)10-3-9-23-11-8-22-15-23/h1-2,4-8,11-12,15,25H,3,9-10,13-14H2
• InChIKey: JAFAAXJLTLGVFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-6-({[3-(1H-imidazol-1-yl)propyl](pyridin-3-ylmethyl)amino}methyl)phenol
• IUPAC Traditional name: 2-fluoro-6-({[3-(imidazol-1-yl)propyl](pyridin-3-ylmethyl)amino}methyl)phenol
• Synonyms: 2-fluoro-6-{[[3-(1H-imidazol-1-yl)propyl](pyridin-3-ylmethyl)amino]methyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.1170073
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.79851496
• LogD (pH = 7.4): 0.8776797
• Log P: 0.9924374
• Molar Refractivity: 96.0596 cm^3
• Polarizability: 36.337345 Å^3
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.02
• LOG S: -0.52
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 8