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

• ChemBase ID: 847429
• Molecular Formular: C21H29FN4O2
• Molecular Mass: 388.4789632
• Monoisotopic Mass: 388.22745441
• SMILES: c1(n(ncc1)C1CCN(Cc2c(cc(cc2)OC)F)CC1)NC(=O)CC(C)C
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCC(CC1)n1nccc1NC(=O)CC(C)C
• InChI: InChI=1S/C21H29FN4O2/c1-15(2)12-21(27)24-20-6-9-23-26(20)17-7-10-25(11-8-17)14-16-4-5-18(28-3)13-19(16)22/h4-6,9,13,15,17H,7-8,10-12,14H2,1-3H3,(H,24,27)
• InChIKey: YZDQYCXRAROTMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.519818
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.858577
• LogD (pH = 7.4): 2.5147715
• Log P: 2.8965409
• Molar Refractivity: 119.5975 cm^3
• Polarizability: 41.087738 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: 3.19
• LOG S: -4.89
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5