1-(carbamoylmethyl)-N-[2-(1H-pyrazol-1-yl)ethyl]piperidine-3-carboxamide

• ChemBase ID: 429981
• Molecular Formular: C13H21N5O2
• Molecular Mass: 279.33814
• Monoisotopic Mass: 279.16952494
• SMILES: C1(C(=O)NCCn2nccc2)CN(CC(=O)N)CCC1
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)NCCn1cccn1
• InChI: InChI=1S/C13H21N5O2/c14-12(19)10-17-6-1-3-11(9-17)13(20)15-5-8-18-7-2-4-16-18/h2,4,7,11H,1,3,5-6,8-10H2,(H2,14,19)(H,15,20)
• InChIKey: CEUKIFPALXBFKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(carbamoylmethyl)-N-[2-(1H-pyrazol-1-yl)ethyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-(carbamoylmethyl)-N-[2-(pyrazol-1-yl)ethyl]piperidine-3-carboxamide
• Synonyms: 1-(2-amino-2-oxoethyl)-N-[2-(1H-pyrazol-1-yl)ethyl]piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.361942
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.3603976
• LogD (pH = 7.4): -1.6823158
• Log P: -1.2634573
• Molar Refractivity: 85.8341 cm^3
• Polarizability: 28.805416 Å^3
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.31
• LOG S: -2.28
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 6