N-phenyl-1-{[4-(pyrimidin-2-yloxy)phenyl]methyl}piperidin-3-amine

• ChemBase ID: 787540
• Molecular Formular: C22H24N4O
• Molecular Mass: 360.45216
• Monoisotopic Mass: 360.19501141
• SMILES: c1(ncccn1)Oc1ccc(CN2CC(Nc3ccccc3)CCC2)cc1
• Canonical SMILES: c1ccc(cc1)NC1CCCN(C1)Cc1ccc(cc1)Oc1ncccn1
• InChI: InChI=1S/C22H24N4O/c1-2-6-19(7-3-1)25-20-8-4-15-26(17-20)16-18-9-11-21(12-10-18)27-22-23-13-5-14-24-22/h1-3,5-7,9-14,20,25H,4,8,15-17H2
• InChIKey: DLYIWWYRJWTIKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-phenyl-1-{[4-(pyrimidin-2-yloxy)phenyl]methyl}piperidin-3-amine
• IUPAC Traditional name: N-phenyl-1-{[4-(pyrimidin-2-yloxy)phenyl]methyl}piperidin-3-amine
• Synonyms: N-phenyl-1-[4-(2-pyrimidinyloxy)benzyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.95195895
• LogD (pH = 7.4): 2.6818697
• Log P: 3.910269
• Molar Refractivity: 108.9458 cm^3
• Polarizability: 41.471504 Å^3
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.82
• LOG S: -4.06
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 6