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

• ChemBase ID: 817681
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: c1(n(ncc1)C1CCN(C/C(=C/C)/C)CC1)NC(=O)CCc1ccccc1
• Canonical SMILES: C/C=C(/CN1CCC(CC1)n1nccc1NC(=O)CCc1ccccc1)\C
• InChI: InChI=1S/C22H30N4O/c1-3-18(2)17-25-15-12-20(13-16-25)26-21(11-14-23-26)24-22(27)10-9-19-7-5-4-6-8-19/h3-8,11,14,20H,9-10,12-13,15-17H2,1-2H3,(H,24,27)/b18-3+
• InChIKey: JPTZOGGYISEVBW-JFQJCAQQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{1-[(2E)-2-methylbut-2-en-1-yl]piperidin-4-yl}-1H-pyrazol-5-yl)-3-phenylpropanamide
• IUPAC Traditional name: N-(2-{1-[(2E)-2-methylbut-2-en-1-yl]piperidin-4-yl}pyrazol-3-yl)-3-phenylpropanamide
• Synonyms: N-(1-{1-[(2E)-2-methyl-2-buten-1-yl]-4-piperidinyl}-1H-pyrazol-5-yl)-3-phenylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.51805
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.278214
• LogD (pH = 7.4): 1.9361831
• Log P: 3.395068
• Molar Refractivity: 122.9699 cm^3
• Polarizability: 42.356762 Å^3
• Polar Surface Area: 50.16 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: 3.54
• LOG S: -5.63
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7