2-[1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]benzoic acid

• ChemBase ID: 499544
• Molecular Formular: C15H17N3O2
• Molecular Mass: 271.31438
• Monoisotopic Mass: 271.1320768
• SMILES: c1(c(C2CN(Cc3ncc[nH]3)CC2)cccc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccccc1C1CCN(C1)Cc1ncc[nH]1
• InChI: InChI=1S/C15H17N3O2/c19-15(20)13-4-2-1-3-12(13)11-5-8-18(9-11)10-14-16-6-7-17-14/h1-4,6-7,11H,5,8-10H2,(H,16,17)(H,19,20)
• InChIKey: RVXWBNDHDKLGJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]benzoic acid
• IUPAC Traditional name: 2-[1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]benzoic acid
• Synonyms: 2-[1-(1H-imidazol-2-ylmethyl)-3-pyrrolidinyl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4868524
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0239686
• LogD (pH = 7.4): -1.167929
• Log P: -1.0239557
• Molar Refractivity: 76.2463 cm^3
• Polarizability: 28.98908 Å^3
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.39
• LOG S: -2.37
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 4