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

• ChemBase ID: 408291
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: C1(n2cncc2)(C(=O)O)CCN(CC1)Cc1cc2c(OC(C2)(C)C)cc1
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1ccc2c(c1)CC(O2)(C)C)n1cncc1
• InChI: InChI=1S/C20H25N3O3/c1-19(2)12-16-11-15(3-4-17(16)26-19)13-22-8-5-20(6-9-22,18(24)25)23-10-7-21-14-23/h3-4,7,10-11,14H,5-6,8-9,12-13H2,1-2H3,(H,24,25)
• InChIKey: OQBOWHPBYQTSCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.16158
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9839946
• LogD (pH = 7.4): -0.4299426
• Log P: -0.44757935
• Molar Refractivity: 98.9274 cm^3
• Polarizability: 38.17173 Å^3
• Polar Surface Area: 67.59 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: 2.48
• LOG S: -5.98
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 4