3-{octahydropyrrolo[1,2-a]piperazin-2-ylmethyl}benzoic acid

• ChemBase ID: 840970
• Molecular Formular: C15H20N2O2
• Molecular Mass: 260.3315
• Monoisotopic Mass: 260.15247789
• SMILES: N12C(CN(Cc3cc(C(=O)O)ccc3)CC1)CCC2
• Canonical SMILES: OC(=O)c1cccc(c1)CN1CCN2C(C1)CCC2
• InChI: InChI=1S/C15H20N2O2/c18-15(19)13-4-1-3-12(9-13)10-16-7-8-17-6-2-5-14(17)11-16/h1,3-4,9,14H,2,5-8,10-11H2,(H,18,19)
• InChIKey: KKBXERGXWWKTHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9546945
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8558244
• LogD (pH = 7.4): -0.8473592
• Log P: -0.8465021
• Molar Refractivity: 75.1182 cm^3
• Polarizability: 28.973618 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.22
• LOG S: -2.14
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 3