1-[(3-cyanophenyl)methyl]-4-phenoxypiperidine-4-carboxylic acid

• ChemBase ID: 597815
• Molecular Formular: C20H20N2O3
• Molecular Mass: 336.3844
• Monoisotopic Mass: 336.14739251
• SMILES: C1(C(=O)O)(Oc2ccccc2)CCN(Cc2cc(C#N)ccc2)CC1
• Canonical SMILES: N#Cc1cccc(c1)CN1CCC(CC1)(Oc1ccccc1)C(=O)O
• InChI: InChI=1S/C20H20N2O3/c21-14-16-5-4-6-17(13-16)15-22-11-9-20(10-12-22,19(23)24)25-18-7-2-1-3-8-18/h1-8,13H,9-12,15H2,(H,23,24)
• InChIKey: MGTNMGAPIJGDJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-cyanophenyl)methyl]-4-phenoxypiperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[(3-cyanophenyl)methyl]-4-phenoxypiperidine-4-carboxylic acid
• Synonyms: 1-(3-cyanobenzyl)-4-phenoxypiperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8912098
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.39857286
• LogD (pH = 7.4): 0.34022045
• Log P: 0.39738548
• Molar Refractivity: 94.4309 cm^3
• Polarizability: 36.623753 Å^3
• Polar Surface Area: 73.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.84
• LOG S: -6.41
• Polar Surface Area: 73.56 Å^2
• Rotatable Bonds: 5