4-[4-(2-chlorophenyl)piperidin-4-yl]-2-(2-fluorophenyl)pyrimidine

• ChemBase ID: 346654
• Molecular Formular: C21H19ClFN3
• Molecular Mass: 367.8470632
• Monoisotopic Mass: 367.12515352
• SMILES: c1(nc(C2(c3c(Cl)cccc3)CCNCC2)ccn1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1c1nccc(n1)C1(CCNCC1)c1ccccc1Cl
• InChI: InChI=1S/C21H19ClFN3/c22-17-7-3-2-6-16(17)21(10-13-24-14-11-21)19-9-12-25-20(26-19)15-5-1-4-8-18(15)23/h1-9,12,24H,10-11,13-14H2
• InChIKey: XCUXLVOBZAYONF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(2-chlorophenyl)piperidin-4-yl]-2-(2-fluorophenyl)pyrimidine
• IUPAC Traditional name: 4-[4-(2-chlorophenyl)piperidin-4-yl]-2-(2-fluorophenyl)pyrimidine
• Synonyms: 4-[4-(2-chlorophenyl)-4-piperidinyl]-2-(2-fluorophenyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7459042
• LogD (pH = 7.4): 2.6580217
• Log P: 5.0732403
• Molar Refractivity: 123.2681 cm^3
• Polarizability: 39.85049 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.09
• LOG S: -4.37
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 3