3-(4-{octahydropyrrolo[1,2-a]piperazin-2-ylmethyl}benzamido)benzamide

• ChemBase ID: 492654
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: C(=O)(Nc1cc(C(=O)N)ccc1)c1ccc(CN2CC3N(CC2)CCC3)cc1
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCN2C(C1)CCC2)Nc1cccc(c1)C(=O)N
• InChI: InChI=1S/C22H26N4O2/c23-21(27)18-3-1-4-19(13-18)24-22(28)17-8-6-16(7-9-17)14-25-11-12-26-10-2-5-20(26)15-25/h1,3-4,6-9,13,20H,2,5,10-12,14-15H2,(H2,23,27)(H,24,28)
• InChIKey: GSEGZOMAUAOWPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-{octahydropyrrolo[1,2-a]piperazin-2-ylmethyl}benzamido)benzamide
• IUPAC Traditional name: 3-(4-{hexahydro-1H-pyrrolo[1,2-a]piperazin-2-ylmethyl}benzamido)benzamide
• Synonyms: 3-{[4-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-ylmethyl)benzoyl]amino}benzamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 112.4739 cm^3
• Polarizability: 42.09048 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.254308
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2453461
• LogD (pH = 7.4): -0.05994926
• Log P: 2.1698518

供应商提供(Chembridge)

• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 2
• Log P: 2.0
• LOG S: -3.67