3-{1-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]piperidin-3-yl}benzoic acid

• ChemBase ID: 738407
• Molecular Formular: C21H21N3O4
• Molecular Mass: 379.40914
• Monoisotopic Mass: 379.15320617
• SMILES: c1(C(=O)N2CC(c3cc(C(=O)O)ccc3)CCC2)oc(cc1)Cn1cncc1
• Canonical SMILES: O=C(c1ccc(o1)Cn1cncc1)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C21H21N3O4/c25-20(19-7-6-18(28-19)13-23-10-8-22-14-23)24-9-2-5-17(12-24)15-3-1-4-16(11-15)21(26)27/h1,3-4,6-8,10-11,14,17H,2,5,9,12-13H2,(H,26,27)
• InChIKey: RRERNMBDKIZEIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]piperidin-3-yl}benzoic acid
• IUPAC Traditional name: 3-{1-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]piperidin-3-yl}benzoic acid
• Synonyms: 3-{1-[5-(1H-imidazol-1-ylmethyl)-2-furoyl]piperidin-3-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0400844
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2591275
• LogD (pH = 7.4): 0.52813244
• Log P: 1.294063
• Molar Refractivity: 103.6271 cm^3
• Polarizability: 38.639927 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: 1.88
• LOG S: -3.57
• Polar Surface Area: 88.57 Å^2
• Rotatable Bonds: 5