2-(4-methoxy-3,5-dimethylphenyl)-2-{4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl}acetic acid

• ChemBase ID: 586099
• Molecular Formular: C21H30N2O4
• Molecular Mass: 374.4739
• Monoisotopic Mass: 374.22055745
• SMILES: N1(C(=O)CCC1)CC1CCN(C(c2cc(c(c(c2)C)OC)C)C(=O)O)CC1
• Canonical SMILES: COc1c(C)cc(cc1C)C(N1CCC(CC1)CN1CCCC1=O)C(=O)O
• InChI: InChI=1S/C21H30N2O4/c1-14-11-17(12-15(2)20(14)27-3)19(21(25)26)22-9-6-16(7-10-22)13-23-8-4-5-18(23)24/h11-12,16,19H,4-10,13H2,1-3H3,(H,25,26)
• InChIKey: IFKVJBFWJZFBIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxy-3,5-dimethylphenyl)-2-{4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl}acetic acid
• IUPAC Traditional name: (4-methoxy-3,5-dimethylphenyl)({4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl})acetic acid
• Synonyms: (4-methoxy-3,5-dimethylphenyl){4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.4084129
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.31474695
• LogD (pH = 7.4): -0.31879434
• Log P: -0.3147744
• Molar Refractivity: 104.4118 cm^3
• Polarizability: 40.270164 Å^3
• Polar Surface Area: 70.08 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: 2.59
• LOG S: -6.21
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 6