N-cyclopropyl-3-{1-[3-(2-fluorophenyl)-1H-pyrazole-4-carbonyl]piperidin-4-yl}propanamide

• ChemBase ID: 400427
• Molecular Formular: C21H25FN4O2
• Molecular Mass: 384.4472032
• Monoisotopic Mass: 384.19615428
• SMILES: c1(c(c2c(F)cccc2)n[nH]c1)C(=O)N1CCC(CC1)CCC(=O)NC1CC1
• Canonical SMILES: O=C(NC1CC1)CCC1CCN(CC1)C(=O)c1c[nH]nc1c1ccccc1F
• InChI: InChI=1S/C21H25FN4O2/c22-18-4-2-1-3-16(18)20-17(13-23-25-20)21(28)26-11-9-14(10-12-26)5-8-19(27)24-15-6-7-15/h1-4,13-15H,5-12H2,(H,23,25)(H,24,27)
• InChIKey: QSXWICFVTURFHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-3-{1-[3-(2-fluorophenyl)-1H-pyrazole-4-carbonyl]piperidin-4-yl}propanamide
• IUPAC Traditional name: N-cyclopropyl-3-{1-[3-(2-fluorophenyl)-1H-pyrazole-4-carbonyl]piperidin-4-yl}propanamide
• Synonyms: N-cyclopropyl-3-(1-{[3-(2-fluorophenyl)-1H-pyrazol-4-yl]carbonyl}-4-piperidinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.495522
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3397253
• LogD (pH = 7.4): 2.3363328
• Log P: 2.3397787
• Molar Refractivity: 105.0859 cm^3
• Polarizability: 40.60253 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.9
• LOG S: -5.33
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 6