4-(5-{[4-hydroxy-4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)benzoic acid

• ChemBase ID: 491694
• Molecular Formular: C19H21N5O4
• Molecular Mass: 383.40114
• Monoisotopic Mass: 383.15935418
• SMILES: n1c(noc1CN1CCC(Cn2cncc2)(CC1)O)c1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)c1noc(n1)CN1CCC(CC1)(O)Cn1cncc1
• InChI: InChI=1S/C19H21N5O4/c25-18(26)15-3-1-14(2-4-15)17-21-16(28-22-17)11-23-8-5-19(27,6-9-23)12-24-10-7-20-13-24/h1-4,7,10,13,27H,5-6,8-9,11-12H2,(H,25,26)
• InChIKey: SMXMJGOIDAXMRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-{[4-hydroxy-4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)benzoic acid
• IUPAC Traditional name: 4-(5-{[4-hydroxy-4-(imidazol-1-ylmethyl)piperidin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)benzoic acid
• Synonyms: 4-(5-{[4-hydroxy-4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)benzoic acid

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 112.7655 cm^3
• Polarizability: 38.730747 Å^3
• Polar Surface Area: 117.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 3.6906486
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.7976484
• LogD (pH = 7.4): -1.0971338
• Log P: -0.9873006

供应商提供(Chembridge)

• Polar Surface Area: 117.51 Å^2
• Rotatable Bonds: 6
• H Acceptors: 8
• H Donor: 2
• Log P: 1.65
• LOG S: -3.4