1-ethyl-3-methyl-N-[3-(1H-1,2,3-triazol-1-yl)propyl]piperidine-3-carboxamide

• ChemBase ID: 429659
• Molecular Formular: C14H25N5O
• Molecular Mass: 279.3812
• Monoisotopic Mass: 279.20591045
• SMILES: C1(C(=O)NCCCn2nncc2)(CN(CCC1)CC)C
• Canonical SMILES: CCN1CCCC(C1)(C)C(=O)NCCCn1nncc1
• InChI: InChI=1S/C14H25N5O/c1-3-18-9-4-6-14(2,12-18)13(20)15-7-5-10-19-11-8-16-17-19/h8,11H,3-7,9-10,12H2,1-2H3,(H,15,20)
• InChIKey: GHOUHYCEDKUGIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-3-methyl-N-[3-(1H-1,2,3-triazol-1-yl)propyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-ethyl-3-methyl-N-[3-(1,2,3-triazol-1-yl)propyl]piperidine-3-carboxamide
• Synonyms: 1-ethyl-3-methyl-N-[3-(1H-1,2,3-triazol-1-yl)propyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.618298
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.7731729
• LogD (pH = 7.4): -1.6676711
• Log P: 0.6574081
• Molar Refractivity: 90.3993 cm^3
• Polarizability: 30.37083 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.58
• LOG S: -1.73
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6