N-ethyl-4-[3-(3-fluorophenyl)-1H-pyrazole-4-amido]piperidine-1-carboxamide

• ChemBase ID: 333080
• Molecular Formular: C18H22FN5O2
• Molecular Mass: 359.3979832
• Monoisotopic Mass: 359.17575319
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)C(=O)NC1CCN(C(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)N1CCC(CC1)NC(=O)c1c[nH]nc1c1cccc(c1)F
• InChI: InChI=1S/C18H22FN5O2/c1-2-20-18(26)24-8-6-14(7-9-24)22-17(25)15-11-21-23-16(15)12-4-3-5-13(19)10-12/h3-5,10-11,14H,2,6-9H2,1H3,(H,20,26)(H,21,23)(H,22,25)
• InChIKey: KSGADUULFFJASC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-4-[3-(3-fluorophenyl)-1H-pyrazole-4-amido]piperidine-1-carboxamide
• IUPAC Traditional name: N-ethyl-4-[3-(3-fluorophenyl)-1H-pyrazole-4-amido]piperidine-1-carboxamide
• Synonyms: N-ethyl-4-({[3-(3-fluorophenyl)-1H-pyrazol-4-yl]carbonyl}amino)-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.6748905
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.0281107
• LogD (pH = 7.4): 1.0258795
• Log P: 1.0281627
• Molar Refractivity: 96.7454 cm^3
• Polarizability: 36.95675 Å^3
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.61
• LOG S: -3.19
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 4