N-{1-[1-(carbamoylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-methylbutanamide

• ChemBase ID: 703833
• Molecular Formular: C15H25N5O2
• Molecular Mass: 307.3913
• Monoisotopic Mass: 307.20082507
• SMILES: c1(n(ncc1)C1CCN(CC(=O)N)CC1)NC(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)Nc1ccnn1C1CCN(CC1)CC(=O)N)C
• InChI: InChI=1S/C15H25N5O2/c1-11(2)9-15(22)18-14-3-6-17-20(14)12-4-7-19(8-5-12)10-13(16)21/h3,6,11-12H,4-5,7-10H2,1-2H3,(H2,16,21)(H,18,22)
• InChIKey: CTFUBTPCCDMTLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(carbamoylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-methylbutanamide
• IUPAC Traditional name: N-{2-[1-(carbamoylmethyl)piperidin-4-yl]pyrazol-3-yl}-3-methylbutanamide
• Synonyms: N-{1-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-methylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.517262
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8095608
• LogD (pH = 7.4): -0.34092245
• Log P: -0.14192232
• Molar Refractivity: 96.2121 cm^3
• Polarizability: 32.38597 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: 0.4
• LOG S: -1.78
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 6