5-(2-chlorophenyl)-4-[1-(3-fluoro-4-methoxybenzoyl)piperidin-3-yl]pyrimidine

• ChemBase ID: 318222
• Molecular Formular: C23H21ClFN3O2
• Molecular Mass: 425.8831432
• Monoisotopic Mass: 425.13063283
• SMILES: N1(C(=O)c2cc(c(cc2)OC)F)CC(c2c(c3c(Cl)cccc3)cncn2)CCC1
• Canonical SMILES: COc1ccc(cc1F)C(=O)N1CCCC(C1)c1ncncc1c1ccccc1Cl
• InChI: InChI=1S/C23H21ClFN3O2/c1-30-21-9-8-15(11-20(21)25)23(29)28-10-4-5-16(13-28)22-18(12-26-14-27-22)17-6-2-3-7-19(17)24/h2-3,6-9,11-12,14,16H,4-5,10,13H2,1H3
• InChIKey: BSXGIMMISWLBAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-chlorophenyl)-4-[1-(3-fluoro-4-methoxybenzoyl)piperidin-3-yl]pyrimidine
• IUPAC Traditional name: 5-(2-chlorophenyl)-4-[1-(3-fluoro-4-methoxybenzoyl)piperidin-3-yl]pyrimidine
• Synonyms: 5-(2-chlorophenyl)-4-[1-(3-fluoro-4-methoxybenzoyl)-3-piperidinyl]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.140998
• LogD (pH = 7.4): 4.1410084
• Log P: 4.1410084
• Molar Refractivity: 114.4484 cm^3
• Polarizability: 44.44267 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.16
• LOG S: -5.28
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 3