N-phenyl-N-{1-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]piperidin-4-yl}propanamide

• ChemBase ID: 546798
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: c1(C(=O)N2CCC(N(C(=O)CC)c3ccccc3)CC2)cn(nc1)C(C)C
• Canonical SMILES: CCC(=O)N(c1ccccc1)C1CCN(CC1)C(=O)c1cnn(c1)C(C)C
• InChI: InChI=1S/C21H28N4O2/c1-4-20(26)25(18-8-6-5-7-9-18)19-10-12-23(13-11-19)21(27)17-14-22-24(15-17)16(2)3/h5-9,14-16,19H,4,10-13H2,1-3H3
• InChIKey: FTQYRUJCYJDVIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-phenyl-N-{1-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]piperidin-4-yl}propanamide
• IUPAC Traditional name: N-[1-(1-isopropylpyrazole-4-carbonyl)piperidin-4-yl]-N-phenylpropanamide
• Synonyms: N-{1-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]piperidin-4-yl}-N-phenylpropanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0846639
• LogD (pH = 7.4): 2.0846758
• Log P: 2.084676
• Molar Refractivity: 117.1274 cm^3
• Polarizability: 40.214893 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.34
• LOG S: -3.03
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 5