4-(3-fluorophenoxy)-1-[(1-propyl-1H-imidazol-2-yl)methyl]piperidine-4-carboxylic acid

• ChemBase ID: 593756
• Molecular Formular: C19H24FN3O3
• Molecular Mass: 361.4105632
• Monoisotopic Mass: 361.18016986
• SMILES: c1(n(ccn1)CCC)CN1CCC(C(=O)O)(Oc2cc(F)ccc2)CC1
• Canonical SMILES: CCCn1ccnc1CN1CCC(CC1)(Oc1cccc(c1)F)C(=O)O
• InChI: InChI=1S/C19H24FN3O3/c1-2-9-23-12-8-21-17(23)14-22-10-6-19(7-11-22,18(24)25)26-16-5-3-4-15(20)13-16/h3-5,8,12-13H,2,6-7,9-11,14H2,1H3,(H,24,25)
• InChIKey: LEFOGQUYBMTBEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-fluorophenoxy)-1-[(1-propyl-1H-imidazol-2-yl)methyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(3-fluorophenoxy)-1-[(1-propylimidazol-2-yl)methyl]piperidine-4-carboxylic acid
• Synonyms: 4-(3-fluorophenoxy)-1-[(1-propyl-1H-imidazol-2-yl)methyl]piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0156415
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.3294266
• LogD (pH = 7.4): -0.16559532
• Log P: 0.32326666
• Molar Refractivity: 95.3768 cm^3
• Polarizability: 36.75812 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.93
• LOG S: -6.41
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 7