1-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine

• ChemBase ID: 473804
• Molecular Formular: C19H29N5O
• Molecular Mass: 343.46646
• Monoisotopic Mass: 343.23721057
• SMILES: n12c(nnc1CCCCC2)C1CCN(Cc2nc(oc2)C(C)C)CC1
• Canonical SMILES: CC(c1occ(n1)CN1CCC(CC1)c1nnc2n1CCCCC2)C
• InChI: InChI=1S/C19H29N5O/c1-14(2)19-20-16(13-25-19)12-23-10-7-15(8-11-23)18-22-21-17-6-4-3-5-9-24(17)18/h13-15H,3-12H2,1-2H3
• InChIKey: GROIWOWUPYMPAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine
• IUPAC Traditional name: 1-[(2-isopropyl-1,3-oxazol-4-yl)methyl]-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine
• Synonyms: 3-{1-[(2-isopropyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl}-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.52929074
• LogD (pH = 7.4): 1.9230186
• Log P: 2.081319
• Molar Refractivity: 99.2726 cm^3
• Polarizability: 37.37479 Å^3
• Polar Surface Area: 59.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.5
• LOG S: -1.98
• Polar Surface Area: 59.98 Å^2
• Rotatable Bonds: 4