N-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-4-(piperidin-1-yl)butanamide

• ChemBase ID: 581002
• Molecular Formular: C13H23N5O2
• Molecular Mass: 281.35402
• Monoisotopic Mass: 281.185175
• SMILES: [nH]1c(=O)[nH]nc1CCNC(=O)CCCN1CCCCC1
• Canonical SMILES: O=C(NCCc1n[nH]c(=O)[nH]1)CCCN1CCCCC1
• InChI: InChI=1S/C13H23N5O2/c19-12(5-4-10-18-8-2-1-3-9-18)14-7-6-11-15-13(20)17-16-11/h1-10H2,(H,14,19)(H2,15,16,17,20)
• InChIKey: VGXGEVWJVIWRDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-4-(piperidin-1-yl)butanamide
• IUPAC Traditional name: N-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-4-(piperidin-1-yl)butanamide
• Synonyms: N-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-4-(1-piperidinyl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.509733
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.519638
• LogD (pH = 7.4): -2.1889546
• Log P: -1.1992005
• Molar Refractivity: 75.6939 cm^3
• Polarizability: 29.067507 Å^3
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.87
• LOG S: -1.82
• Polar Surface Area: 93.88 Å^2
• Rotatable Bonds: 7