1-{octahydropyrrolo[1,2-a]piperazin-2-yl}-3-phenoxypropan-1-one

• ChemBase ID: 430683
• Molecular Formular: C16H22N2O2
• Molecular Mass: 274.35808
• Monoisotopic Mass: 274.16812795
• SMILES: N1(C(=O)CCOc2ccccc2)CC2N(CC1)CCC2
• Canonical SMILES: O=C(N1CCN2C(C1)CCC2)CCOc1ccccc1
• InChI: InChI=1S/C16H22N2O2/c19-16(8-12-20-15-6-2-1-3-7-15)18-11-10-17-9-4-5-14(17)13-18/h1-3,6-7,14H,4-5,8-13H2
• InChIKey: ASNZJIMHGNIBIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{octahydropyrrolo[1,2-a]piperazin-2-yl}-3-phenoxypropan-1-one
• IUPAC Traditional name: 1-{hexahydro-1H-pyrrolo[1,2-a]piperazin-2-yl}-3-phenoxypropan-1-one
• Synonyms: 2-(3-phenoxypropanoyl)octahydropyrrolo[1,2-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.6189699
• LogD (pH = 7.4): 0.047611143
• Log P: 1.4836643
• Molar Refractivity: 78.1821 cm^3
• Polarizability: 30.697098 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.15
• LOG S: -3.04
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4