2-(1-benzofuran-2-ylmethyl)-octahydropyrrolo[1,2-a]piperazine

• ChemBase ID: 689689
• Molecular Formular: C16H20N2O
• Molecular Mass: 256.3428
• Monoisotopic Mass: 256.15756327
• SMILES: c1(oc2c(c1)cccc2)CN1CC2N(CC1)CCC2
• Canonical SMILES: C1CN2C(C1)CN(CC2)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C16H20N2O/c1-2-6-16-13(4-1)10-15(19-16)12-17-8-9-18-7-3-5-14(18)11-17/h1-2,4,6,10,14H,3,5,7-9,11-12H2
• InChIKey: RLSLTUIIJGRIEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-benzofuran-2-ylmethyl)-octahydropyrrolo[1,2-a]piperazine
• IUPAC Traditional name: 2-(1-benzofuran-2-ylmethyl)-hexahydro-1H-pyrrolo[1,2-a]piperazine
• Synonyms: 2-(1-benzofuran-2-ylmethyl)octahydropyrrolo[1,2-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.0191978
• LogD (pH = 7.4): 0.4168655
• Log P: 2.3064513
• Molar Refractivity: 76.5806 cm^3
• Polarizability: 31.082119 Å^3
• Polar Surface Area: 19.62 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: 1.99
• LOG S: -1.76
• Polar Surface Area: 19.62 Å^2
• Rotatable Bonds: 2