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

• ChemBase ID: 679660
• Molecular Formular: C17H20FN5O2
• Molecular Mass: 345.3714032
• Monoisotopic Mass: 345.16010313
• SMILES: c1(n(ncc1)C1CCN(CC(=O)N)CC1)NC(=O)c1cc(F)ccc1
• Canonical SMILES: NC(=O)CN1CCC(CC1)n1nccc1NC(=O)c1cccc(c1)F
• InChI: InChI=1S/C17H20FN5O2/c18-13-3-1-2-12(10-13)17(25)21-16-4-7-20-23(16)14-5-8-22(9-6-14)11-15(19)24/h1-4,7,10,14H,5-6,8-9,11H2,(H2,19,24)(H,21,25)
• InChIKey: JYZCHAJWFOMFQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.070257
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2436619
• LogD (pH = 7.4): 0.2242653
• Log P: 0.42283043
• Molar Refractivity: 103.3225 cm^3
• Polarizability: 34.288223 Å^3
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.78
• LOG S: -2.38
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 5