2-(2-fluoro-3-methylphenyl)-2-{4-[(3-methoxyphenyl)methyl]piperazin-1-yl}acetic acid

• ChemBase ID: 465143
• Molecular Formular: C21H25FN2O3
• Molecular Mass: 372.4332032
• Monoisotopic Mass: 372.18492089
• SMILES: c1(C(N2CCN(Cc3cc(OC)ccc3)CC2)C(=O)O)c(c(ccc1)C)F
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1)C(c1cccc(c1F)C)C(=O)O
• InChI: InChI=1S/C21H25FN2O3/c1-15-5-3-8-18(19(15)22)20(21(25)26)24-11-9-23(10-12-24)14-16-6-4-7-17(13-16)27-2/h3-8,13,20H,9-12,14H2,1-2H3,(H,25,26)
• InChIKey: UOKJSAFQXBHBOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-fluoro-3-methylphenyl)-2-{4-[(3-methoxyphenyl)methyl]piperazin-1-yl}acetic acid
• IUPAC Traditional name: (2-fluoro-3-methylphenyl)({4-[(3-methoxyphenyl)methyl]piperazin-1-yl})acetic acid
• Synonyms: (2-fluoro-3-methylphenyl)[4-(3-methoxybenzyl)piperazin-1-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4065297
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9661378
• LogD (pH = 7.4): 0.8903612
• Log P: 0.96571755
• Molar Refractivity: 102.8141 cm^3
• Polarizability: 39.582993 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.07
• LOG S: -6.61
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 6