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

• ChemBase ID: 659040
• Molecular Formular: C24H32N4O2
• Molecular Mass: 408.53648
• Monoisotopic Mass: 408.25252628
• SMILES: c1(n(ncc1)C1CCN(CC1)C/C=C/c1ccc(cc1)OC)NC(=O)C1CCCC1
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1CCC(CC1)n1nccc1NC(=O)C1CCCC1
• InChI: InChI=1S/C24H32N4O2/c1-30-22-10-8-19(9-11-22)5-4-16-27-17-13-21(14-18-27)28-23(12-15-25-28)26-24(29)20-6-2-3-7-20/h4-5,8-12,15,20-21H,2-3,6-7,13-14,16-18H2,1H3,(H,26,29)/b5-4+
• InChIKey: XRFQNAORUDHGQK-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.441434
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9829938
• LogD (pH = 7.4): 2.7570226
• Log P: 3.6005645
• Molar Refractivity: 132.5244 cm^3
• Polarizability: 46.049717 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.5
• LOG S: -5.87
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6