4-{1-[(1-propyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl}benzoic acid

• ChemBase ID: 556551
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 313.17902699
• SMILES: c1(n(ccn1)CCC)CN1CC(c2ccc(C(=O)O)cc2)CC1
• Canonical SMILES: CCCn1ccnc1CN1CCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C18H23N3O2/c1-2-9-21-11-8-19-17(21)13-20-10-7-16(12-20)14-3-5-15(6-4-14)18(22)23/h3-6,8,11,16H,2,7,9-10,12-13H2,1H3,(H,22,23)
• InChIKey: DCIYUHVUYRHISZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[(1-propyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl}benzoic acid
• IUPAC Traditional name: 4-{1-[(1-propylimidazol-2-yl)methyl]pyrrolidin-3-yl}benzoic acid
• Synonyms: 4-{1-[(1-propyl-1H-imidazol-2-yl)methyl]-3-pyrrolidinyl}benzoic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: 2.69
• LOG S: -3.78

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 4.1680045
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.09171486
• LogD (pH = 7.4): -0.1518473
• Log P: -0.086288705
• Molar Refractivity: 90.4156 cm^3
• Polarizability: 34.42717 Å^3
• Polar Surface Area: 58.36 Å^2