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

• ChemBase ID: 534783
• Molecular Formular: C27H31FN4O
• Molecular Mass: 446.5596432
• Monoisotopic Mass: 446.24818985
• SMILES: c1(n(ncc1)C1CCN(CC1)C/C=C/c1ccc(F)cc1)NC(=O)CCCc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C/C=C/c1ccc(cc1)F)CCCc1ccccc1
• InChI: InChI=1S/C27H31FN4O/c28-24-13-11-23(12-14-24)9-5-19-31-20-16-25(17-21-31)32-26(15-18-29-32)30-27(33)10-4-8-22-6-2-1-3-7-22/h1-3,5-7,9,11-15,18,25H,4,8,10,16-17,19-21H2,(H,30,33)/b9-5+
• InChIKey: ZIMUAGXKGKFXLY-WEVVVXLNSA-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)-4-phenylbutanamide
• IUPAC Traditional name: N-(2-{1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]piperidin-4-yl}pyrazol-3-yl)-4-phenylbutanamide
• Synonyms: N-(1-{1-[(2E)-3-(4-fluorophenyl)-2-propen-1-yl]-4-piperidinyl}-1H-pyrazol-5-yl)-4-phenylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.525891
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3991404
• LogD (pH = 7.4): 4.1709895
• Log P: 4.955481
• Molar Refractivity: 143.6003 cm^3
• Polarizability: 49.822147 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.73
• LOG S: -7.67
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 9