1-[1-(5-phenoxyfuran-2-carbonyl)piperidin-3-yl]-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 669731
• Molecular Formular: C22H25N5O4
• Molecular Mass: 423.465
• Monoisotopic Mass: 423.19065431
• SMILES: c1(nnn(c1)C1CN(C(=O)c2oc(cc2)Oc2ccccc2)CCC1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1nnn(c1)C1CCCN(C1)C(=O)c1ccc(o1)Oc1ccccc1)C
• InChI: InChI=1S/C22H25N5O4/c1-15(2)23-21(28)18-14-27(25-24-18)16-7-6-12-26(13-16)22(29)19-10-11-20(31-19)30-17-8-4-3-5-9-17/h3-5,8-11,14-16H,6-7,12-13H2,1-2H3,(H,23,28)
• InChIKey: NNHHUXYIKAKBPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(5-phenoxyfuran-2-carbonyl)piperidin-3-yl]-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-isopropyl-1-[1-(5-phenoxyfuran-2-carbonyl)piperidin-3-yl]-1,2,3-triazole-4-carboxamide
• Synonyms: N-isopropyl-1-[1-(5-phenoxy-2-furoyl)-3-piperidinyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.841035
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.468882
• LogD (pH = 7.4): 2.4688685
• Log P: 2.4688823
• Molar Refractivity: 124.1459 cm^3
• Polarizability: 42.802013 Å^3
• Polar Surface Area: 102.49 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: 3.34
• LOG S: -5.54
• Polar Surface Area: 102.49 Å^2
• Rotatable Bonds: 5