4-(pyridin-3-yl)-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-4-ol

• ChemBase ID: 356721
• Molecular Formular: C17H19F3N4O
• Molecular Mass: 352.3541696
• Monoisotopic Mass: 352.15109591
• SMILES: c1(N2CCC(CC2)(c2cnccc2)O)nc(ccn1)CCC(F)(F)F
• Canonical SMILES: FC(CCc1ccnc(n1)N1CCC(CC1)(O)c1cccnc1)(F)F
• InChI: InChI=1S/C17H19F3N4O/c18-17(19,20)5-3-14-4-9-22-15(23-14)24-10-6-16(25,7-11-24)13-2-1-8-21-12-13/h1-2,4,8-9,12,25H,3,5-7,10-11H2
• InChIKey: QGZDRPSPFCRCNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyridin-3-yl)-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-4-ol
• IUPAC Traditional name: 4-(pyridin-3-yl)-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-4-ol
• Synonyms: 4-pyridin-3-yl-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.785537
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9871458
• LogD (pH = 7.4): 2.0509589
• Log P: 2.0518305
• Molar Refractivity: 87.7692 cm^3
• Polarizability: 32.20917 Å^3
• Polar Surface Area: 62.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.95
• LOG S: -3.43
• Polar Surface Area: 62.14 Å^2
• Rotatable Bonds: 4