N-{1-[1-(cyclobutylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-fluorobenzamide

• ChemBase ID: 671900
• Molecular Formular: C20H25FN4O
• Molecular Mass: 356.4371032
• Monoisotopic Mass: 356.20123966
• SMILES: c1(n(ncc1)C1CCN(CC1)CC1CCC1)NC(=O)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C(=O)Nc1ccnn1C1CCN(CC1)CC1CCC1
• InChI: InChI=1S/C20H25FN4O/c21-17-6-2-5-16(13-17)20(26)23-19-7-10-22-25(19)18-8-11-24(12-9-18)14-15-3-1-4-15/h2,5-7,10,13,15,18H,1,3-4,8-9,11-12,14H2,(H,23,26)
• InChIKey: IDRCIEIKKPLIAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(cyclobutylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-fluorobenzamide
• IUPAC Traditional name: N-{2-[1-(cyclobutylmethyl)piperidin-4-yl]pyrazol-3-yl}-3-fluorobenzamide
• Synonyms: N-{1-[1-(cyclobutylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-fluorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.071339
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.43757227
• LogD (pH = 7.4): 0.7428258
• Log P: 2.9769356
• Molar Refractivity: 111.9587 cm^3
• Polarizability: 37.81238 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: 3
• H Donor: 1
• Log P: 3.55
• LOG S: -4.83
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5