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

• ChemBase ID: 519407
• Molecular Formular: C25H27FN4O2
• Molecular Mass: 434.5058832
• Monoisotopic Mass: 434.21180434
• SMILES: c1(n(ncc1)C1CCN(CC1)C/C=C/c1ccc(F)cc1)NC(=O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C(=O)Nc1ccnn1C1CCN(CC1)C/C=C/c1ccc(cc1)F
• InChI: InChI=1S/C25H27FN4O2/c1-32-23-7-3-2-6-22(23)25(31)28-24-12-15-27-30(24)21-13-17-29(18-14-21)16-4-5-19-8-10-20(26)11-9-19/h2-12,15,21H,13-14,16-18H2,1H3,(H,28,31)/b5-4+
• InChIKey: ASMJXIDKPABPIX-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.291691
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3732101
• LogD (pH = 7.4): 3.144997
• Log P: 3.9285073
• Molar Refractivity: 136.8101 cm^3
• Polarizability: 46.7932 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: 3.6
• LOG S: -6.27
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6