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

• ChemBase ID: 442555
• Molecular Formular: C19H21N5O3
• Molecular Mass: 367.40174
• Monoisotopic Mass: 367.16443956
• SMILES: n1c(noc1CN1CC(Cn2cncc2)CCC1)c1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)c1noc(n1)CN1CCCC(C1)Cn1cncc1
• InChI: InChI=1S/C19H21N5O3/c25-19(26)16-5-3-15(4-6-16)18-21-17(27-22-18)12-23-8-1-2-14(10-23)11-24-9-7-20-13-24/h3-7,9,13-14H,1-2,8,10-12H2,(H,25,26)
• InChIKey: HCGANWRZGCZHHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.690866
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.9545524
• LogD (pH = 7.4): -0.028457878
• Log P: -0.05402606
• Molar Refractivity: 111.3028 cm^3
• Polarizability: 38.08061 Å^3
• Polar Surface Area: 97.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.93
• LOG S: -4.38
• Polar Surface Area: 97.28 Å^2
• Rotatable Bonds: 6