2-{octahydropyrrolo[1,2-a]piperazin-2-ylmethyl}-1H-1,3-benzodiazole

• ChemBase ID: 827551
• Molecular Formular: C15H20N4
• Molecular Mass: 256.3461
• Monoisotopic Mass: 256.16879666
• SMILES: n1c([nH]c2c1cccc2)CN1CC2N(CC1)CCC2
• Canonical SMILES: C1CN2C(C1)CN(CC2)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C15H20N4/c1-2-6-14-13(5-1)16-15(17-14)11-18-8-9-19-7-3-4-12(19)10-18/h1-2,5-6,12H,3-4,7-11H2,(H,16,17)
• InChIKey: UXYBQSIVLQHLRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{octahydropyrrolo[1,2-a]piperazin-2-ylmethyl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-{hexahydro-1H-pyrrolo[1,2-a]piperazin-2-ylmethyl}-1H-1,3-benzodiazole
• Synonyms: 2-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-ylmethyl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.484376
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8590864
• LogD (pH = 7.4): -0.4486747
• Log P: 1.5867513
• Molar Refractivity: 76.0995 cm^3
• Polarizability: 31.019987 Å^3
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.71
• LOG S: -1.52
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 2