4-cyclopropyl-6-[4-(4-fluorophenoxy)piperidin-1-yl]pyrimidine

• ChemBase ID: 370718
• Molecular Formular: C18H20FN3O
• Molecular Mass: 313.3693032
• Monoisotopic Mass: 313.1590405
• SMILES: c1(cc(C2CC2)ncn1)N1CCC(CC1)Oc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)OC1CCN(CC1)c1ncnc(c1)C1CC1
• InChI: InChI=1S/C18H20FN3O/c19-14-3-5-15(6-4-14)23-16-7-9-22(10-8-16)18-11-17(13-1-2-13)20-12-21-18/h3-6,11-13,16H,1-2,7-10H2
• InChIKey: JEAJVOICAAKHSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyclopropyl-6-[4-(4-fluorophenoxy)piperidin-1-yl]pyrimidine
• IUPAC Traditional name: 4-cyclopropyl-6-[4-(4-fluorophenoxy)piperidin-1-yl]pyrimidine
• Synonyms: 4-cyclopropyl-6-[4-(4-fluorophenoxy)-1-piperidinyl]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1379852
• LogD (pH = 7.4): 3.4523187
• Log P: 3.4583163
• Molar Refractivity: 87.6557 cm^3
• Polarizability: 32.805477 Å^3
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.46
• LOG S: -4.44
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 4