N-{1-[1-(9H-fluoren-2-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-methylbutanamide

• ChemBase ID: 465228
• Molecular Formular: C27H32N4O
• Molecular Mass: 428.56918
• Monoisotopic Mass: 428.25761166
• SMILES: c1(n(ncc1)C1CCN(Cc2cc3c(c4c(C3)cccc4)cc2)CC1)NC(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)Nc1ccnn1C1CCN(CC1)Cc1ccc2c(c1)Cc1c2cccc1)C
• InChI: InChI=1S/C27H32N4O/c1-19(2)15-27(32)29-26-9-12-28-31(26)23-10-13-30(14-11-23)18-20-7-8-25-22(16-20)17-21-5-3-4-6-24(21)25/h3-9,12,16,19,23H,10-11,13-15,17-18H2,1-2H3,(H,29,32)
• InChIKey: MKJQURRFLSEDDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(9H-fluoren-2-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-methylbutanamide
• IUPAC Traditional name: N-{2-[1-(9H-fluoren-2-ylmethyl)piperidin-4-yl]pyrazol-3-yl}-3-methylbutanamide
• Synonyms: N-{1-[1-(9H-fluoren-2-ylmethyl)-4-piperidinyl]-1H-pyrazol-5-yl}-3-methylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.519797
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5919179
• LogD (pH = 7.4): 3.2683907
• Log P: 4.677284
• Molar Refractivity: 141.7333 cm^3
• Polarizability: 50.931305 Å^3
• Polar Surface Area: 50.16 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: 4.92
• LOG S: -7.15
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5