1-(cyclohexylmethyl)-6-oxo-N-[3-(1H-pyrazol-1-yl)propyl]piperidine-3-carboxamide

• ChemBase ID: 604103
• Molecular Formular: C19H30N4O2
• Molecular Mass: 346.4671
• Monoisotopic Mass: 346.23687622
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCCn1nccc1)CC1CCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CC1CCCCC1)NCCCn1cccn1
• InChI: InChI=1S/C19H30N4O2/c24-18-9-8-17(15-22(18)14-16-6-2-1-3-7-16)19(25)20-10-4-12-23-13-5-11-21-23/h5,11,13,16-17H,1-4,6-10,12,14-15H2,(H,20,25)
• InChIKey: KMJJRNYPZUYLAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclohexylmethyl)-6-oxo-N-[3-(1H-pyrazol-1-yl)propyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-(cyclohexylmethyl)-6-oxo-N-[3-(pyrazol-1-yl)propyl]piperidine-3-carboxamide
• Synonyms: 1-(cyclohexylmethyl)-6-oxo-N-[3-(1H-pyrazol-1-yl)propyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.716124
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2877084
• LogD (pH = 7.4): 1.2878431
• Log P: 1.2878448
• Molar Refractivity: 108.1632 cm^3
• Polarizability: 37.570305 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.19
• LOG S: -3.56
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 7