2-(piperidin-1-ylmethyl)-4-(pyrimidin-4-yl)-1,4-oxazepane

• ChemBase ID: 535458
• Molecular Formular: C15H24N4O
• Molecular Mass: 276.37726
• Monoisotopic Mass: 276.19501141
• SMILES: N1(c2ncncc2)CC(OCCC1)CN1CCCCC1
• Canonical SMILES: C1CCN(CC1)CC1OCCCN(C1)c1ccncn1
• InChI: InChI=1S/C15H24N4O/c1-2-7-18(8-3-1)11-14-12-19(9-4-10-20-14)15-5-6-16-13-17-15/h5-6,13-14H,1-4,7-12H2
• InChIKey: ZYVDRRAFUZVCMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-1-ylmethyl)-4-(pyrimidin-4-yl)-1,4-oxazepane
• IUPAC Traditional name: 2-(piperidin-1-ylmethyl)-4-(pyrimidin-4-yl)-1,4-oxazepane
• Synonyms: 2-(piperidin-1-ylmethyl)-4-pyrimidin-4-yl-1,4-oxazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.5487342
• LogD (pH = 7.4): 0.3462515
• Log P: 1.5224738
• Molar Refractivity: 81.2356 cm^3
• Polarizability: 30.691652 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.12
• LOG S: -1.24
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 3