4-benzyl-1-[(3-{octahydropyrrolo[1,2-a]piperazine-2-carbonyl}-1,2-oxazol-5-yl)methyl]piperidine

• ChemBase ID: 594202
• Molecular Formular: C24H32N4O2
• Molecular Mass: 408.53648
• Monoisotopic Mass: 408.25252628
• SMILES: c1(C(=O)N2CC3N(CC2)CCC3)noc(c1)CN1CCC(Cc2ccccc2)CC1
• Canonical SMILES: O=C(c1noc(c1)CN1CCC(CC1)Cc1ccccc1)N1CCN2C(C1)CCC2
• InChI: InChI=1S/C24H32N4O2/c29-24(28-14-13-27-10-4-7-21(27)17-28)23-16-22(30-25-23)18-26-11-8-20(9-12-26)15-19-5-2-1-3-6-19/h1-3,5-6,16,20-21H,4,7-15,17-18H2
• InChIKey: YFYHCYUNCCYFSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-1-[(3-{octahydropyrrolo[1,2-a]piperazine-2-carbonyl}-1,2-oxazol-5-yl)methyl]piperidine
• IUPAC Traditional name: 4-benzyl-1-[(3-{hexahydro-1H-pyrrolo[1,2-a]piperazine-2-carbonyl}-1,2-oxazol-5-yl)methyl]piperidine
• Synonyms: 2-({5-[(4-benzylpiperidin-1-yl)methyl]isoxazol-3-yl}carbonyl)octahydropyrrolo[1,2-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.8339487
• LogD (pH = 7.4): 1.5968933
• Log P: 2.9114738
• Molar Refractivity: 119.0679 cm^3
• Polarizability: 45.31658 Å^3
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.35
• LOG S: -3.33
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 5