2-(4-{3-[1-(dimethylamino)ethyl]phenyl}phenyl)acetic acid

• ChemBase ID: 752542
• Molecular Formular: C18H21NO2
• Molecular Mass: 283.36484
• Monoisotopic Mass: 283.15722892
• SMILES: c1(cc(c2ccc(CC(=O)O)cc2)ccc1)C(N(C)C)C
• Canonical SMILES: OC(=O)Cc1ccc(cc1)c1cccc(c1)C(N(C)C)C
• InChI: InChI=1S/C18H21NO2/c1-13(19(2)3)16-5-4-6-17(12-16)15-9-7-14(8-10-15)11-18(20)21/h4-10,12-13H,11H2,1-3H3,(H,20,21)
• InChIKey: LFYRYQAFGPSCOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{3-[1-(dimethylamino)ethyl]phenyl}phenyl)acetic acid
• IUPAC Traditional name: (4-{3-[1-(dimethylamino)ethyl]phenyl}phenyl)acetic acid
• Synonyms: {3'-[1-(dimethylamino)ethyl]-4-biphenylyl}acetic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1
• Log P: 1.18
• LOG S: -4.34

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 4.1888623
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.86957586
• LogD (pH = 7.4): 0.88291234
• Log P: 0.88475657
• Molar Refractivity: 85.4633 cm^3
• Polarizability: 34.413593 Å^3
• Polar Surface Area: 40.54 Å^2