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

• ChemBase ID: 377295
• Molecular Formular: C24H32N4O
• Molecular Mass: 392.53708
• Monoisotopic Mass: 392.25761166
• SMILES: c1(n(ncc1)C1CCN(C/C(=C/c2ccccc2)/C)CC1)NC(=O)C1CCCC1
• Canonical SMILES: C/C(=C\c1ccccc1)/CN1CCC(CC1)n1nccc1NC(=O)C1CCCC1
• InChI: InChI=1S/C24H32N4O/c1-19(17-20-7-3-2-4-8-20)18-27-15-12-22(13-16-27)28-23(11-14-25-28)26-24(29)21-9-5-6-10-21/h2-4,7-8,11,14,17,21-22H,5-6,9-10,12-13,15-16,18H2,1H3,(H,26,29)/b19-17+
• InChIKey: PPVBHCJTNJEXLK-HTXNQAPBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.441437
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0820931
• LogD (pH = 7.4): 2.8230746
• Log P: 4.001597
• Molar Refractivity: 130.3432 cm^3
• Polarizability: 45.386505 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: 3.98
• LOG S: -6.12
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6