4-(3-fluorophenoxy)-1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidine-4-carboxylic acid

• ChemBase ID: 469507
• Molecular Formular: C17H20FN3O3
• Molecular Mass: 333.3574032
• Monoisotopic Mass: 333.14886974
• SMILES: c1(c(nc[nH]1)C)CN1CCC(C(=O)O)(Oc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)OC1(CCN(CC1)Cc1[nH]cnc1C)C(=O)O
• InChI: InChI=1S/C17H20FN3O3/c1-12-15(20-11-19-12)10-21-7-5-17(6-8-21,16(22)23)24-14-4-2-3-13(18)9-14/h2-4,9,11H,5-8,10H2,1H3,(H,19,20)(H,22,23)
• InChIKey: UPKIBWVTQUUJGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-fluorophenoxy)-1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(3-fluorophenoxy)-1-[(5-methyl-3H-imidazol-4-yl)methyl]piperidine-4-carboxylic acid
• Synonyms: 4-(3-fluorophenoxy)-1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1762512
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3566381
• LogD (pH = 7.4): -1.1590561
• Log P: -1.0946963
• Molar Refractivity: 86.3495 cm^3
• Polarizability: 33.100502 Å^3
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.59
• LOG S: -5.06
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 5