N-(1-{1-[(2E)-3-phenylprop-2-en-1-yl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopentanecarboxamide

• ChemBase ID: 597082
• Molecular Formular: C23H30N4O
• Molecular Mass: 378.5105
• Monoisotopic Mass: 378.2419616
• SMILES: c1(n(ncc1)C1CCN(CC1)C/C=C/c1ccccc1)NC(=O)C1CCCC1
• Canonical SMILES: O=C(C1CCCC1)Nc1ccnn1C1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C23H30N4O/c28-23(20-10-4-5-11-20)25-22-12-15-24-27(22)21-13-17-26(18-14-21)16-6-9-19-7-2-1-3-8-19/h1-3,6-9,12,15,20-21H,4-5,10-11,13-14,16-18H2,(H,25,28)/b9-6+
• InChIKey: RFXGUCPYLNUIIY-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{1-[(2E)-3-phenylprop-2-en-1-yl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopentanecarboxamide
• IUPAC Traditional name: N-(2-{1-[(2E)-3-phenylprop-2-en-1-yl]piperidin-4-yl}pyrazol-3-yl)cyclopentanecarboxamide
• Synonyms: N-(1-{1-[(2E)-3-phenyl-2-propen-1-yl]-4-piperidinyl}-1H-pyrazol-5-yl)cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.441434
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0852175
• LogD (pH = 7.4): 2.8589404
• Log P: 3.7582357
• Molar Refractivity: 126.0612 cm^3
• Polarizability: 43.542355 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: 3.42
• LOG S: -6.02
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6