4-{octahydropyrrolo[1,2-a]piperazin-2-ylmethyl}quinoline

• ChemBase ID: 673433
• Molecular Formular: C17H21N3
• Molecular Mass: 267.36874
• Monoisotopic Mass: 267.17354769
• SMILES: N1(Cc2c3c(ncc2)cccc3)CC2N(CC1)CCC2
• Canonical SMILES: C1CN2C(C1)CN(CC2)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C17H21N3/c1-2-6-17-16(5-1)14(7-8-18-17)12-19-10-11-20-9-3-4-15(20)13-19/h1-2,5-8,15H,3-4,9-13H2
• InChIKey: ZHACQSLOHAIOJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{octahydropyrrolo[1,2-a]piperazin-2-ylmethyl}quinoline
• IUPAC Traditional name: 4-{hexahydro-1H-pyrrolo[1,2-a]piperazin-2-ylmethyl}quinoline
• Synonyms: 4-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-ylmethyl)quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.0512958
• LogD (pH = 7.4): 0.05956132
• Log P: 2.3849814
• Molar Refractivity: 81.7833 cm^3
• Polarizability: 33.36651 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.41
• LOG S: -1.35
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 2