4-(4-methylphenoxy)-1-(3-phenylpropyl)piperidine-4-carboxylic acid

• ChemBase ID: 476082
• Molecular Formular: C22H27NO3
• Molecular Mass: 353.45468
• Monoisotopic Mass: 353.19909373
• SMILES: C1(C(=O)O)(Oc2ccc(cc2)C)CCN(CC1)CCCc1ccccc1
• Canonical SMILES: Cc1ccc(cc1)OC1(CCN(CC1)CCCc1ccccc1)C(=O)O
• InChI: InChI=1S/C22H27NO3/c1-18-9-11-20(12-10-18)26-22(21(24)25)13-16-23(17-14-22)15-5-8-19-6-3-2-4-7-19/h2-4,6-7,9-12H,5,8,13-17H2,1H3,(H,24,25)
• InChIKey: ZPMLUXYRBNUHAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methylphenoxy)-1-(3-phenylpropyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(4-methylphenoxy)-1-(3-phenylpropyl)piperidine-4-carboxylic acid
• Synonyms: 4-(4-methylphenoxy)-1-(3-phenylpropyl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4892895
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7858272
• LogD (pH = 7.4): 1.7844962
• Log P: 1.7880827
• Molar Refractivity: 103.1065 cm^3
• Polarizability: 40.17286 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.94
• LOG S: -8.07
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 7