N-(1-{1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-4-phenylbutanamide

• ChemBase ID: 846033
• Molecular Formular: C26H31FN4O2
• Molecular Mass: 450.5483432
• Monoisotopic Mass: 450.24310447
• SMILES: c1(n(ncc1)C1CCN(Cc2c(cc(cc2)OC)F)CC1)NC(=O)CCCc1ccccc1
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCC(CC1)n1nccc1NC(=O)CCCc1ccccc1
• InChI: InChI=1S/C26H31FN4O2/c1-33-23-11-10-21(24(27)18-23)19-30-16-13-22(14-17-30)31-25(12-15-28-31)29-26(32)9-5-8-20-6-3-2-4-7-20/h2-4,6-7,10-12,15,18,22H,5,8-9,13-14,16-17,19H2,1H3,(H,29,32)
• InChIKey: QTOQEMMBTJMGHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-4-phenylbutanamide
• IUPAC Traditional name: N-(2-{1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl}pyrazol-3-yl)-4-phenylbutanamide
• Synonyms: N-{1-[1-(2-fluoro-4-methoxybenzyl)-4-piperidinyl]-1H-pyrazol-5-yl}-4-phenylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.525889
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1499255
• LogD (pH = 7.4): 3.8061218
• Log P: 4.1878943
• Molar Refractivity: 139.7449 cm^3
• Polarizability: 48.82246 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.21
• LOG S: -6.35
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 8