N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1-(pyrimidin-2-yl)piperidin-3-amine

• ChemBase ID: 462277
• Molecular Formular: C19H21N5O
• Molecular Mass: 335.40294
• Monoisotopic Mass: 335.17461032
• SMILES: n1c(occ1CNC1CN(c2ncccn2)CCC1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1occ(n1)CNC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C19H21N5O/c1-2-6-15(7-3-1)18-23-17(14-25-18)12-22-16-8-4-11-24(13-16)19-20-9-5-10-21-19/h1-3,5-7,9-10,14,16,22H,4,8,11-13H2
• InChIKey: FEMRUSZDXBMMAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1-(pyrimidin-2-yl)piperidin-3-amine
• IUPAC Traditional name: N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1-(pyrimidin-2-yl)piperidin-3-amine
• Synonyms: N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1-(2-pyrimidinyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.33005902
• LogD (pH = 7.4): 2.0590923
• Log P: 2.710333
• Molar Refractivity: 106.9339 cm^3
• Polarizability: 37.374146 Å^3
• Polar Surface Area: 67.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.4
• LOG S: -4.28
• Polar Surface Area: 67.08 Å^2
• Rotatable Bonds: 5