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

• ChemBase ID: 634898
• Molecular Formular: C13H22N6O2
• Molecular Mass: 294.35278
• Monoisotopic Mass: 294.18042397
• SMILES: n1nccn1CCCNC(=O)C1CN(CC(=O)N)CCC1
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)NCCCn1nncc1
• InChI: InChI=1S/C13H22N6O2/c14-12(20)10-18-6-1-3-11(9-18)13(21)15-4-2-7-19-8-5-16-17-19/h5,8,11H,1-4,6-7,9-10H2,(H2,14,20)(H,15,21)
• InChIKey: LSLYKCMJGAUYPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.3345175
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.6811888
• LogD (pH = 7.4): -2.0032306
• Log P: -1.5843735
• Molar Refractivity: 89.0565 cm^3
• Polarizability: 29.794846 Å^3
• Polar Surface Area: 106.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.63
• LOG S: -1.26
• Polar Surface Area: 106.14 Å^2
• Rotatable Bonds: 7