1-(4-{octahydropyrrolo[1,2-a]piperazine-2-carbonyl}phenyl)piperidine

• ChemBase ID: 481290
• Molecular Formular: C19H27N3O
• Molecular Mass: 313.43718
• Monoisotopic Mass: 313.2154125
• SMILES: N1(C(=O)c2ccc(N3CCCCC3)cc2)CC2N(CC1)CCC2
• Canonical SMILES: O=C(c1ccc(cc1)N1CCCCC1)N1CCN2C(C1)CCC2
• InChI: InChI=1S/C19H27N3O/c23-19(22-14-13-21-12-4-5-18(21)15-22)16-6-8-17(9-7-16)20-10-2-1-3-11-20/h6-9,18H,1-5,10-15H2
• InChIKey: GTHUZCWPDMVKPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{octahydropyrrolo[1,2-a]piperazine-2-carbonyl}phenyl)piperidine
• IUPAC Traditional name: 1-(4-{hexahydro-1H-pyrrolo[1,2-a]piperazine-2-carbonyl}phenyl)piperidine
• Synonyms: 2-(4-piperidin-1-ylbenzoyl)octahydropyrrolo[1,2-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.47755232
• LogD (pH = 7.4): 1.2457223
• Log P: 2.5423324
• Molar Refractivity: 94.7617 cm^3
• Polarizability: 35.738194 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.04
• LOG S: -3.23
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 2