3-{1-[2-(2,3-dihydro-1H-isoindol-2-yl)acetyl]piperidin-3-yl}benzoic acid

• ChemBase ID: 733178
• Molecular Formular: C22H24N2O3
• Molecular Mass: 364.43756
• Monoisotopic Mass: 364.17869264
• SMILES: N1(C(=O)CN2Cc3c(C2)cccc3)CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1cccc(c1)C(=O)O)CN1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H24N2O3/c25-21(15-23-12-18-5-1-2-6-19(18)13-23)24-10-4-9-20(14-24)16-7-3-8-17(11-16)22(26)27/h1-3,5-8,11,20H,4,9-10,12-15H2,(H,26,27)
• InChIKey: WJYDYENAYMCCIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[2-(2,3-dihydro-1H-isoindol-2-yl)acetyl]piperidin-3-yl}benzoic acid
• IUPAC Traditional name: 3-{1-[2-(1,3-dihydroisoindol-2-yl)acetyl]piperidin-3-yl}benzoic acid
• Synonyms: 3-[1-(1,3-dihydro-2H-isoindol-2-ylacetyl)piperidin-3-yl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0204544
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.45946375
• LogD (pH = 7.4): -0.27386126
• Log P: 0.4577049
• Molar Refractivity: 104.8203 cm^3
• Polarizability: 40.086388 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.56
• LOG S: -4.9
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4