N-[1-(furan-2-carbonyl)piperidin-3-yl]-2-(1H-1,2,4-triazol-3-yl)benzamide

• ChemBase ID: 492022
• Molecular Formular: C19H19N5O3
• Molecular Mass: 365.38586
• Monoisotopic Mass: 365.14878949
• SMILES: N1(C(=O)c2occc2)CC(NC(=O)c2c(c3nc[nH]n3)cccc2)CCC1
• Canonical SMILES: O=C(c1ccccc1c1n[nH]cn1)NC1CCCN(C1)C(=O)c1ccco1
• InChI: InChI=1S/C19H19N5O3/c25-18(15-7-2-1-6-14(15)17-20-12-21-23-17)22-13-5-3-9-24(11-13)19(26)16-8-4-10-27-16/h1-2,4,6-8,10,12-13H,3,5,9,11H2,(H,22,25)(H,20,21,23)
• InChIKey: OJSJXNPWJLHTNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.829081
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5110205
• LogD (pH = 7.4): 1.4956819
• Log P: 1.5112591
• Molar Refractivity: 110.8686 cm^3
• Polarizability: 37.18178 Å^3
• Polar Surface Area: 104.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.53
• LOG S: -2.32
• Polar Surface Area: 104.12 Å^2
• Rotatable Bonds: 4