4-(4-{[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methyl}phenyl)but-3-yn-1-ol

• ChemBase ID: 841304
• Molecular Formular: C19H21FN4O
• Molecular Mass: 340.3946432
• Monoisotopic Mass: 340.16993953
• SMILES: c1(N2CCN(Cc3ccc(C#CCCO)cc3)CC2)ncc(cn1)F
• Canonical SMILES: OCCC#Cc1ccc(cc1)CN1CCN(CC1)c1ncc(cn1)F
• InChI: InChI=1S/C19H21FN4O/c20-18-13-21-19(22-14-18)24-10-8-23(9-11-24)15-17-6-4-16(5-7-17)3-1-2-12-25/h4-7,13-14,25H,2,8-12,15H2
• InChIKey: YPUIITKBCOAJCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-{[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methyl}phenyl)but-3-yn-1-ol
• IUPAC Traditional name: 4-(4-{[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methyl}phenyl)but-3-yn-1-ol
• Synonyms: 4-(4-{[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methyl}phenyl)but-3-yn-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.596411
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8297607
• LogD (pH = 7.4): 2.327795
• Log P: 2.5460155
• Molar Refractivity: 95.1788 cm^3
• Polarizability: 35.817394 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.12
• LOG S: -1.63
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 6