N-(4-{1-[1-(furan-2-carbonyl)piperidin-3-yl]-1H-1,2,3-triazol-4-yl}phenyl)acetamide

• ChemBase ID: 391007
• Molecular Formular: C20H21N5O3
• Molecular Mass: 379.41244
• Monoisotopic Mass: 379.16443956
• SMILES: n1n(cc(n1)c1ccc(NC(=O)C)cc1)C1CN(C(=O)c2occc2)CCC1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)c1nnn(c1)C1CCCN(C1)C(=O)c1ccco1
• InChI: InChI=1S/C20H21N5O3/c1-14(26)21-16-8-6-15(7-9-16)18-13-25(23-22-18)17-4-2-10-24(12-17)20(27)19-5-3-11-28-19/h3,5-9,11,13,17H,2,4,10,12H2,1H3,(H,21,26)
• InChIKey: UVKMUQLYCXTXMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{1-[1-(furan-2-carbonyl)piperidin-3-yl]-1H-1,2,3-triazol-4-yl}phenyl)acetamide
• IUPAC Traditional name: N-(4-{1-[1-(furan-2-carbonyl)piperidin-3-yl]-1,2,3-triazol-4-yl}phenyl)acetamide
• Synonyms: N-(4-{1-[1-(2-furoyl)piperidin-3-yl]-1H-1,2,3-triazol-4-yl}phenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.910699
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9165397
• LogD (pH = 7.4): 1.9165404
• Log P: 1.9165406
• Molar Refractivity: 115.5085 cm^3
• Polarizability: 39.87862 Å^3
• Polar Surface Area: 93.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.27
• LOG S: -3.05
• Polar Surface Area: 93.26 Å^2
• Rotatable Bonds: 4