6-[3-(4-phenoxybenzoyl)piperidin-1-yl]pyrimidin-4-amine

• ChemBase ID: 449301
• Molecular Formular: C22H22N4O2
• Molecular Mass: 374.43568
• Monoisotopic Mass: 374.17427596
• SMILES: N1(c2cc(ncn2)N)CC(C(=O)c2ccc(Oc3ccccc3)cc2)CCC1
• Canonical SMILES: Nc1ncnc(c1)N1CCCC(C1)C(=O)c1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C22H22N4O2/c23-20-13-21(25-15-24-20)26-12-4-5-17(14-26)22(27)16-8-10-19(11-9-16)28-18-6-2-1-3-7-18/h1-3,6-11,13,15,17H,4-5,12,14H2,(H2,23,24,25)
• InChIKey: LXKNVMFZFJDMCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(4-phenoxybenzoyl)piperidin-1-yl]pyrimidin-4-amine
• IUPAC Traditional name: 6-[3-(4-phenoxybenzoyl)piperidin-1-yl]pyrimidin-4-amine
• Synonyms: [1-(6-aminopyrimidin-4-yl)piperidin-3-yl](4-phenoxyphenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.373734
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4084158
• LogD (pH = 7.4): 3.7471325
• Log P: 4.0013127
• Molar Refractivity: 110.7641 cm^3
• Polarizability: 41.10093 Å^3
• Polar Surface Area: 81.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.27
• LOG S: -5.58
• Polar Surface Area: 81.34 Å^2
• Rotatable Bonds: 5