4-{1-[(2,4-dimethoxyphenyl)carbamoyl]piperidin-3-yl}benzoic acid

• ChemBase ID: 495312
• Molecular Formular: C21H24N2O5
• Molecular Mass: 384.42566
• Monoisotopic Mass: 384.16852188
• SMILES: C(=O)(N1CC(c2ccc(C(=O)O)cc2)CCC1)Nc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)OC)NC(=O)N1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C21H24N2O5/c1-27-17-9-10-18(19(12-17)28-2)22-21(26)23-11-3-4-16(13-23)14-5-7-15(8-6-14)20(24)25/h5-10,12,16H,3-4,11,13H2,1-2H3,(H,22,26)(H,24,25)
• InChIKey: LJGORQXIDPSYFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[(2,4-dimethoxyphenyl)carbamoyl]piperidin-3-yl}benzoic acid
• IUPAC Traditional name: 4-{1-[(2,4-dimethoxyphenyl)carbamoyl]piperidin-3-yl}benzoic acid
• Synonyms: 4-(1-{[(2,4-dimethoxyphenyl)amino]carbonyl}piperidin-3-yl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.067258
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5711207
• LogD (pH = 7.4): -0.103092164
• Log P: 3.0161462
• Molar Refractivity: 106.2823 cm^3
• Polarizability: 39.9597 Å^3
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.77
• LOG S: -4.37
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 5