1-cyclopentyl-6-oxo-N-[3-(1H-1,2,3-triazol-1-yl)propyl]piperidine-3-carboxamide

• ChemBase ID: 539691
• Molecular Formular: C16H25N5O2
• Molecular Mass: 319.402
• Monoisotopic Mass: 319.20082507
• SMILES: N1(CC(C(=O)NCCCn2nncc2)CCC1=O)C1CCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCC1)NCCCn1nncc1
• InChI: InChI=1S/C16H25N5O2/c22-15-7-6-13(12-21(15)14-4-1-2-5-14)16(23)17-8-3-10-20-11-9-18-19-20/h9,11,13-14H,1-8,10,12H2,(H,17,23)
• InChIKey: PQUQDEQWAOIHEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentyl-6-oxo-N-[3-(1H-1,2,3-triazol-1-yl)propyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-cyclopentyl-6-oxo-N-[3-(1,2,3-triazol-1-yl)propyl]piperidine-3-carboxamide
• Synonyms: 1-cyclopentyl-6-oxo-N-[3-(1H-1,2,3-triazol-1-yl)propyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.470166
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.14737958
• LogD (pH = 7.4): 0.14738744
• Log P: 0.14738755
• Molar Refractivity: 97.1884 cm^3
• Polarizability: 33.044353 Å^3
• Polar Surface Area: 80.12 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: -0.02
• LOG S: -2.82
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6