2-(4-{[3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]methyl}phenoxy)pyrimidine

• ChemBase ID: 674928
• Molecular Formular: C24H24FN3O3
• Molecular Mass: 421.4640632
• Monoisotopic Mass: 421.18016986
• SMILES: c1(C(=O)C2CN(Cc3ccc(Oc4ncccn4)cc3)CCC2)c(ccc(c1)F)OC
• Canonical SMILES: COc1ccc(cc1C(=O)C1CCCN(C1)Cc1ccc(cc1)Oc1ncccn1)F
• InChI: InChI=1S/C24H24FN3O3/c1-30-22-10-7-19(25)14-21(22)23(29)18-4-2-13-28(16-18)15-17-5-8-20(9-6-17)31-24-26-11-3-12-27-24/h3,5-12,14,18H,2,4,13,15-16H2,1H3
• InChIKey: NXAOVKGAUNRCPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]methyl}phenoxy)pyrimidine
• IUPAC Traditional name: 2-(4-{[3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]methyl}phenoxy)pyrimidine
• Synonyms: (5-fluoro-2-methoxyphenyl){1-[4-(2-pyrimidinyloxy)benzyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.763493
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.1238763
• LogD (pH = 7.4): 3.7707837
• Log P: 4.138493
• Molar Refractivity: 116.1764 cm^3
• Polarizability: 44.38515 Å^3
• Polar Surface Area: 64.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.18
• LOG S: -3.47
• Polar Surface Area: 64.55 Å^2
• Rotatable Bonds: 6