1-[(5-methylfuran-2-yl)methyl]-N-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]piperidine-4-carboxamide

• ChemBase ID: 646477
• Molecular Formular: C19H22N6O2
• Molecular Mass: 366.41698
• Monoisotopic Mass: 366.18042397
• SMILES: n1(nnnc1)c1ccc(NC(=O)C2CCN(Cc3oc(cc3)C)CC2)cc1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccc(o1)C)Nc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C19H22N6O2/c1-14-2-7-18(27-14)12-24-10-8-15(9-11-24)19(26)21-16-3-5-17(6-4-16)25-13-20-22-23-25/h2-7,13,15H,8-12H2,1H3,(H,21,26)
• InChIKey: XKMNCIXVIVVPMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-methylfuran-2-yl)methyl]-N-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-[(5-methylfuran-2-yl)methyl]-N-[4-(1,2,3,4-tetrazol-1-yl)phenyl]piperidine-4-carboxamide
• Synonyms: 1-[(5-methyl-2-furyl)methyl]-N-[4-(1H-tetrazol-1-yl)phenyl]piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.945747
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1054306
• LogD (pH = 7.4): 0.65497726
• Log P: 1.7192874
• Molar Refractivity: 105.7354 cm^3
• Polarizability: 38.773083 Å^3
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.6
• LOG S: -3.24
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 5