4-(1H-imidazol-1-ylmethyl)-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-4-ol

• ChemBase ID: 671765
• Molecular Formular: C16H20F3N5O
• Molecular Mass: 355.3581096
• Monoisotopic Mass: 355.16199495
• SMILES: c1(N2CCC(CC2)(Cn2cncc2)O)nc(ccn1)CCC(F)(F)F
• Canonical SMILES: FC(CCc1ccnc(n1)N1CCC(CC1)(O)Cn1cncc1)(F)F
• InChI: InChI=1S/C16H20F3N5O/c17-16(18,19)3-1-13-2-6-21-14(22-13)24-8-4-15(25,5-9-24)11-23-10-7-20-12-23/h2,6-7,10,12,25H,1,3-5,8-9,11H2
• InChIKey: JLFJCFYAXRIYOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.251585
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9114788
• LogD (pH = 7.4): 1.3860493
• Log P: 1.4519567
• Molar Refractivity: 87.254 cm^3
• Polarizability: 31.765837 Å^3
• Polar Surface Area: 67.07 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: 1.51
• LOG S: -3.08
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 5