N-{1-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-phenylacetamide

• ChemBase ID: 568110
• Molecular Formular: C23H30N4O
• Molecular Mass: 378.5105
• Monoisotopic Mass: 378.2419616
• SMILES: c1(n(ncc1)C1CCN(CC1)CC1CC=CCC1)NC(=O)Cc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)CC1CCC=CC1)Cc1ccccc1
• InChI: InChI=1S/C23H30N4O/c28-23(17-19-7-3-1-4-8-19)25-22-11-14-24-27(22)21-12-15-26(16-13-21)18-20-9-5-2-6-10-20/h1-5,7-8,11,14,20-21H,6,9-10,12-13,15-18H2,(H,25,28)
• InChIKey: DQRXSRASUWFJRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-phenylacetamide
• IUPAC Traditional name: N-{2-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]pyrazol-3-yl}-2-phenylacetamide
• Synonyms: N-{1-[1-(3-cyclohexen-1-ylmethyl)-4-piperidinyl]-1H-pyrazol-5-yl}-2-phenylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.410131
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.11680507
• LogD (pH = 7.4): 0.80629826
• Log P: 3.3416147
• Molar Refractivity: 126.1123 cm^3
• Polarizability: 43.466152 Å^3
• Polar Surface Area: 50.16 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: 3.27
• LOG S: -5.91
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6