N-(1-{1-[(4-fluoro-2-methoxyphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)oxolane-3-carboxamide

• ChemBase ID: 583469
• Molecular Formular: C21H27FN4O3
• Molecular Mass: 402.4624832
• Monoisotopic Mass: 402.20671896
• SMILES: c1(n(ncc1)C1CCN(Cc2c(cc(cc2)F)OC)CC1)NC(=O)C1COCC1
• Canonical SMILES: COc1cc(F)ccc1CN1CCC(CC1)n1nccc1NC(=O)C1COCC1
• InChI: InChI=1S/C21H27FN4O3/c1-28-19-12-17(22)3-2-15(19)13-25-9-5-18(6-10-25)26-20(4-8-23-26)24-21(27)16-7-11-29-14-16/h2-4,8,12,16,18H,5-7,9-11,13-14H2,1H3,(H,24,27)
• InChIKey: PVLOVPUTCSBWCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.384286
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.48607635
• LogD (pH = 7.4): 1.1869324
• Log P: 1.5967617
• Molar Refractivity: 119.8167 cm^3
• Polarizability: 41.088203 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.68
• LOG S: -4.22
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 5