1-cyclopentyl-N-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]piperidine-3-carboxamide

• ChemBase ID: 388896
• Molecular Formular: C15H25N5O2
• Molecular Mass: 307.3913
• Monoisotopic Mass: 307.20082507
• SMILES: [nH]1c(=O)[nH]nc1CCNC(=O)C1CN(C2CCCC2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCCC1)NCCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C15H25N5O2/c21-14(16-8-7-13-17-15(22)19-18-13)11-4-3-9-20(10-11)12-5-1-2-6-12/h11-12H,1-10H2,(H,16,21)(H2,17,18,19,22)
• InChIKey: UJHNICHODAZRBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentyl-N-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-cyclopentyl-N-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]piperidine-3-carboxamide
• Synonyms: 1-cyclopentyl-N-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.544533
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.8718572
• LogD (pH = 7.4): -1.8495113
• Log P: -0.82207954
• Molar Refractivity: 82.654 cm^3
• Polarizability: 32.016273 Å^3
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.36
• LOG S: -2.44
• Polar Surface Area: 93.88 Å^2
• Rotatable Bonds: 5