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

• ChemBase ID: 595553
• Molecular Formular: C14H25N5O2
• Molecular Mass: 295.3806
• Monoisotopic Mass: 295.20082507
• SMILES: [nH]1c(=O)[nH]nc1CCNC(=O)CC1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)CC(=O)NCCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C14H25N5O2/c1-2-7-19-8-4-11(5-9-19)10-13(20)15-6-3-12-16-14(21)18-17-12/h11H,2-10H2,1H3,(H,15,20)(H2,16,17,18,21)
• InChIKey: PZAHAKLAIDTHJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.490193
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.1901546
• LogD (pH = 7.4): -1.7712938
• Log P: -0.8170431
• Molar Refractivity: 80.2425 cm^3
• Polarizability: 30.900366 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: -0.57
• LOG S: -2.18
• Polar Surface Area: 93.88 Å^2
• Rotatable Bonds: 7