5-(4-{octahydropyrrolo[1,2-a]piperazin-2-ylmethyl}phenoxymethyl)furan-2-carboxylic acid

• ChemBase ID: 707425
• Molecular Formular: C20H24N2O4
• Molecular Mass: 356.41556
• Monoisotopic Mass: 356.17360726
• SMILES: c1(oc(cc1)COc1ccc(CN2CC3N(CC2)CCC3)cc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(o1)COc1ccc(cc1)CN1CCN2C(C1)CCC2
• InChI: InChI=1S/C20H24N2O4/c23-20(24)19-8-7-18(26-19)14-25-17-5-3-15(4-6-17)12-21-10-11-22-9-1-2-16(22)13-21/h3-8,16H,1-2,9-14H2,(H,23,24)
• InChIKey: UYHZLNZQENPHHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-{octahydropyrrolo[1,2-a]piperazin-2-ylmethyl}phenoxymethyl)furan-2-carboxylic acid
• IUPAC Traditional name: 5-(4-{hexahydro-1H-pyrrolo[1,2-a]piperazin-2-ylmethyl}phenoxymethyl)furan-2-carboxylic acid
• Synonyms: 5-{[4-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-ylmethyl)phenoxy]methyl}-2-furoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3873053
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.30190745
• LogD (pH = 7.4): -0.3006425
• Log P: -0.29964194
• Molar Refractivity: 98.4624 cm^3
• Polarizability: 37.966713 Å^3
• Polar Surface Area: 66.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.53
• LOG S: -3.1
• Polar Surface Area: 66.15 Å^2
• Rotatable Bonds: 6