4-(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)-N-(furan-2-ylmethyl)piperidine-1-carboxamide

• ChemBase ID: 412520
• Molecular Formular: C16H23N5O3
• Molecular Mass: 333.38552
• Monoisotopic Mass: 333.18008962
• SMILES: n1(c(=O)n(nc1C1CCN(C(=O)NCc2occc2)CC1)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCN(CC1)C(=O)NCc1ccco1
• InChI: InChI=1S/C16H23N5O3/c1-3-21-14(18-19(2)16(21)23)12-6-8-20(9-7-12)15(22)17-11-13-5-4-10-24-13/h4-5,10,12H,3,6-9,11H2,1-2H3,(H,17,22)
• InChIKey: SIDOJCUFZCZPAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)-N-(furan-2-ylmethyl)piperidine-1-carboxamide
• IUPAC Traditional name: 4-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)-N-(furan-2-ylmethyl)piperidine-1-carboxamide
• Synonyms: 4-(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)-N-(2-furylmethyl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.597551
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6326721
• LogD (pH = 7.4): 0.6326721
• Log P: 0.63267213
• Molar Refractivity: 88.282 cm^3
• Polarizability: 33.330784 Å^3
• Polar Surface Area: 81.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.8
• LOG S: -2.26
• Polar Surface Area: 85.3 Å^2
• Rotatable Bonds: 4