1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-N-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]piperidine-4-carboxamide

• ChemBase ID: 472067
• Molecular Formular: C20H22N6O2
• Molecular Mass: 378.42768
• Monoisotopic Mass: 378.18042397
• SMILES: n1(nnnc1)c1ccc(NC(=O)C2CCN(CC2)C/C=C/c2occc2)cc1
• Canonical SMILES: O=C(C1CCN(CC1)C/C=C/c1ccco1)Nc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C20H22N6O2/c27-20(22-17-5-7-18(8-6-17)26-15-21-23-24-26)16-9-12-25(13-10-16)11-1-3-19-4-2-14-28-19/h1-8,14-16H,9-13H2,(H,22,27)/b3-1+
• InChIKey: IKIDPOIDANMVJW-HNQUOIGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-N-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-N-[4-(1,2,3,4-tetrazol-1-yl)phenyl]piperidine-4-carboxamide
• Synonyms: 1-[(2E)-3-(2-furyl)-2-propen-1-yl]-N-[4-(1H-tetrazol-1-yl)phenyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.945747
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.20148419
• LogD (pH = 7.4): 1.5411413
• Log P: 2.1296418
• Molar Refractivity: 110.9043 cm^3
• Polarizability: 40.521755 Å^3
• Polar Surface Area: 89.08 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: 2.29
• LOG S: -4.18
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 6