2-[4-(cyclopentylmethyl)piperazin-1-yl]-5-fluoropyrimidin-4-ol

• ChemBase ID: 865835
• Molecular Formular: C14H21FN4O
• Molecular Mass: 280.3411432
• Monoisotopic Mass: 280.16993953
• SMILES: n1c(N2CCN(CC3CCCC3)CC2)ncc(c1O)F
• Canonical SMILES: Fc1cnc(nc1O)N1CCN(CC1)CC1CCCC1
• InChI: InChI=1S/C14H21FN4O/c15-12-9-16-14(17-13(12)20)19-7-5-18(6-8-19)10-11-3-1-2-4-11/h9,11H,1-8,10H2,(H,16,17,20)
• InChIKey: PSPARVAKUWIDCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(cyclopentylmethyl)piperazin-1-yl]-5-fluoropyrimidin-4-ol
• IUPAC Traditional name: 2-[4-(cyclopentylmethyl)piperazin-1-yl]-5-fluoropyrimidin-4-ol
• Synonyms: 2-[4-(cyclopentylmethyl)-1-piperazinyl]-5-fluoro-4-pyrimidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.34587
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.09126501
• LogD (pH = 7.4): 1.8608875
• Log P: 2.7869937
• Molar Refractivity: 76.8018 cm^3
• Polarizability: 28.473885 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.35
• LOG S: -2.24
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 3