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

• ChemBase ID: 622851
• Molecular Formular: C25H36FN5O
• Molecular Mass: 441.5846432
• Monoisotopic Mass: 441.29038902
• SMILES: c1(n(ncc1)C1CCN(C2CCN(c3c(cc(cc3)F)C)CC2)CC1)NC(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)Nc1ccnn1C1CCN(CC1)C1CCN(CC1)c1ccc(cc1C)F)C
• InChI: InChI=1S/C25H36FN5O/c1-18(2)16-25(32)28-24-6-11-27-31(24)22-9-12-29(13-10-22)21-7-14-30(15-8-21)23-5-4-20(26)17-19(23)3/h4-6,11,17-18,21-22H,7-10,12-16H2,1-3H3,(H,28,32)
• InChIKey: MTBDSVOLVKFYHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{1-[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]piperidin-4-yl}-1H-pyrazol-5-yl)-3-methylbutanamide
• IUPAC Traditional name: N-(2-{1-[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]piperidin-4-yl}pyrazol-3-yl)-3-methylbutanamide
• Synonyms: N-{1-[1'-(4-fluoro-2-methylphenyl)-1,4'-bipiperidin-4-yl]-1H-pyrazol-5-yl}-3-methylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.519851
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.40251845
• LogD (pH = 7.4): 1.772925
• Log P: 3.7610867
• Molar Refractivity: 139.5125 cm^3
• Polarizability: 48.10189 Å^3
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.93
• LOG S: -7.39
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 5