1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

• ChemBase ID: 626441
• Molecular Formular: C20H23N3O3
• Molecular Mass: 353.41492
• Monoisotopic Mass: 353.17394161
• SMILES: c1(c(c2c(o1)ccc(c2)C)C)CN1CCC(n2cncc2)(C(=O)O)CC1
• Canonical SMILES: Cc1ccc2c(c1)c(C)c(o2)CN1CCC(CC1)(C(=O)O)n1cncc1
• InChI: InChI=1S/C20H23N3O3/c1-14-3-4-17-16(11-14)15(2)18(26-17)12-22-8-5-20(6-9-22,19(24)25)23-10-7-21-13-23/h3-4,7,10-11,13H,5-6,8-9,12H2,1-2H3,(H,24,25)
• InChIKey: YMHCELMMFKNSGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-4-(imidazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.759418
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.52804214
• LogD (pH = 7.4): -0.039993376
• Log P: -0.029950263
• Molar Refractivity: 98.8986 cm^3
• Polarizability: 38.832317 Å^3
• Polar Surface Area: 71.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.9
• LOG S: -6.32
• Polar Surface Area: 71.5 Å^2
• Rotatable Bonds: 4