N-(1-{1-[(3,5-difluorophenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2,2-dimethylpropanamide

• ChemBase ID: 472230
• Molecular Formular: C20H26F2N4O
• Molecular Mass: 376.4434464
• Monoisotopic Mass: 376.20746791
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(cc(c2)F)F)CC1)NC(=O)C(C)(C)C
• Canonical SMILES: Fc1cc(CN2CCC(CC2)n2nccc2NC(=O)C(C)(C)C)cc(c1)F
• InChI: InChI=1S/C20H26F2N4O/c1-20(2,3)19(27)24-18-4-7-23-26(18)17-5-8-25(9-6-17)13-14-10-15(21)12-16(22)11-14/h4,7,10-12,17H,5-6,8-9,13H2,1-3H3,(H,24,27)
• InChIKey: IPXKERCCHZYKKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{1-[(3,5-difluorophenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2,2-dimethylpropanamide
• IUPAC Traditional name: N-(2-{1-[(3,5-difluorophenyl)methyl]piperidin-4-yl}pyrazol-3-yl)-2,2-dimethylpropanamide
• Synonyms: N-{1-[1-(3,5-difluorobenzyl)-4-piperidinyl]-1H-pyrazol-5-yl}-2,2-dimethylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.378451
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6716453
• LogD (pH = 7.4): 3.2644975
• Log P: 3.5643268
• Molar Refractivity: 113.2766 cm^3
• Polarizability: 38.257305 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.05
• LOG S: -5.31
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5