4-[3-(furan-2-yl)-1H-pyrazol-1-yl]-1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidine-4-carboxylic acid

• ChemBase ID: 636937
• Molecular Formular: C18H20N4O4
• Molecular Mass: 356.3758
• Monoisotopic Mass: 356.14845514
• SMILES: C1(n2nc(cc2)c2occc2)(C(=O)O)CCN(Cc2onc(c2)C)CC1
• Canonical SMILES: Cc1noc(c1)CN1CCC(CC1)(C(=O)O)n1ccc(n1)c1ccco1
• InChI: InChI=1S/C18H20N4O4/c1-13-11-14(26-20-13)12-21-8-5-18(6-9-21,17(23)24)22-7-4-15(19-22)16-3-2-10-25-16/h2-4,7,10-11H,5-6,8-9,12H2,1H3,(H,23,24)
• InChIKey: SXUIIYMYVRHGPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(furan-2-yl)-1H-pyrazol-1-yl]-1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-[3-(furan-2-yl)pyrazol-1-yl]-1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidine-4-carboxylic acid
• Synonyms: 4-[3-(2-furyl)-1H-pyrazol-1-yl]-1-[(3-methylisoxazol-5-yl)methyl]piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3014226
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3617187
• LogD (pH = 7.4): -1.4096376
• Log P: -1.3616582
• Molar Refractivity: 104.2156 cm^3
• Polarizability: 36.530968 Å^3
• Polar Surface Area: 97.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.44
• LOG S: -5.1
• Polar Surface Area: 97.53 Å^2
• Rotatable Bonds: 5