1-[3-(furan-2-yl)propanoyl]-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid

• ChemBase ID: 725812
• Molecular Formular: C17H21N3O4
• Molecular Mass: 331.36634
• Monoisotopic Mass: 331.15320617
• SMILES: C1(n2c(ncc2)C)(C(=O)O)CCN(C(=O)CCc2occc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)n1ccnc1C)CCc1ccco1
• InChI: InChI=1S/C17H21N3O4/c1-13-18-8-11-20(13)17(16(22)23)6-9-19(10-7-17)15(21)5-4-14-3-2-12-24-14/h2-3,8,11-12H,4-7,9-10H2,1H3,(H,22,23)
• InChIKey: TWSMLBASUSROBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(furan-2-yl)propanoyl]-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[3-(furan-2-yl)propanoyl]-4-(2-methylimidazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-[3-(2-furyl)propanoyl]-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.100702
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.94811934
• LogD (pH = 7.4): -1.298469
• Log P: -0.9695975
• Molar Refractivity: 86.0647 cm^3
• Polarizability: 33.006573 Å^3
• Polar Surface Area: 88.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.97
• LOG S: -2.44
• Polar Surface Area: 88.57 Å^2
• Rotatable Bonds: 5