1-(1,3-benzoxazol-2-yl)-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}piperidin-4-amine

• ChemBase ID: 751959
• Molecular Formular: C21H21N5O2
• Molecular Mass: 375.42374
• Monoisotopic Mass: 375.16952494
• SMILES: c1(nc2c(o1)cccc2)N1CCC(NCc2cc(no2)c2ncccc2)CC1
• Canonical SMILES: c1ccc(nc1)c1noc(c1)CNC1CCN(CC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C21H21N5O2/c1-2-7-20-18(6-1)24-21(27-20)26-11-8-15(9-12-26)23-14-16-13-19(25-28-16)17-5-3-4-10-22-17/h1-7,10,13,15,23H,8-9,11-12,14H2
• InChIKey: YCEUOLUZWKHKKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,3-benzoxazol-2-yl)-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}piperidin-4-amine
• IUPAC Traditional name: 1-(1,3-benzoxazol-2-yl)-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}piperidin-4-amine
• Synonyms: 1-(1,3-benzoxazol-2-yl)-N-[(3-pyridin-2-ylisoxazol-5-yl)methyl]piperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.2561853
• LogD (pH = 7.4): 1.9631019
• Log P: 2.9661906
• Molar Refractivity: 104.9488 cm^3
• Polarizability: 42.456512 Å^3
• Polar Surface Area: 80.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.01
• LOG S: -2.65
• Polar Surface Area: 80.22 Å^2
• Rotatable Bonds: 5