4-(1H-imidazol-1-yl)-1-(2-methyl-2,3-dihydro-1-benzofuran-5-carbonyl)piperidine-4-carboxylic acid

• ChemBase ID: 554257
• Molecular Formular: C19H21N3O4
• Molecular Mass: 355.38774
• Monoisotopic Mass: 355.15320617
• SMILES: C1(n2cncc2)(C(=O)O)CCN(C(=O)c2cc3c(OC(C3)C)cc2)CC1
• Canonical SMILES: CC1Oc2c(C1)cc(cc2)C(=O)N1CCC(CC1)(C(=O)O)n1cncc1
• InChI: InChI=1S/C19H21N3O4/c1-13-10-15-11-14(2-3-16(15)26-13)17(23)21-7-4-19(5-8-21,18(24)25)22-9-6-20-12-22/h2-3,6,9,11-13H,4-5,7-8,10H2,1H3,(H,24,25)
• InChIKey: HTQGFIXTQBVFIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.329222
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.35095736
• LogD (pH = 7.4): -0.36375085
• Log P: 0.37136617
• Molar Refractivity: 94.6183 cm^3
• Polarizability: 35.8492 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.23
• LOG S: -2.84
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 3