2-(4-chloro-3-methylbenzoyl)-octahydropyrrolo[1,2-a]piperazine

• ChemBase ID: 433059
• Molecular Formular: C15H19ClN2O
• Molecular Mass: 278.77716
• Monoisotopic Mass: 278.11859092
• SMILES: N1(C(=O)c2cc(c(cc2)Cl)C)CC2N(CC1)CCC2
• Canonical SMILES: O=C(c1ccc(c(c1)C)Cl)N1CCN2C(C1)CCC2
• InChI: InChI=1S/C15H19ClN2O/c1-11-9-12(4-5-14(11)16)15(19)18-8-7-17-6-2-3-13(17)10-18/h4-5,9,13H,2-3,6-8,10H2,1H3
• InChIKey: VUULXVYUDRWFAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloro-3-methylbenzoyl)-octahydropyrrolo[1,2-a]piperazine
• IUPAC Traditional name: 2-(4-chloro-3-methylbenzoyl)-hexahydro-1H-pyrrolo[1,2-a]piperazine
• Synonyms: 2-(4-chloro-3-methylbenzoyl)octahydropyrrolo[1,2-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.26890078
• LogD (pH = 7.4): 1.4570732
• Log P: 2.7013884
• Molar Refractivity: 78.0371 cm^3
• Polarizability: 29.75385 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.19
• LOG S: -3.1
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 1