3-fluoro-N-{1-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide

• ChemBase ID: 421598
• Molecular Formular: C21H21FN4O2S
• Molecular Mass: 412.4804432
• Monoisotopic Mass: 412.13692515
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2c(ccs2)C)CC1)NC(=O)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C(=O)Nc1ccnn1C1CCN(CC1)C(=O)c1sccc1C
• InChI: InChI=1S/C21H21FN4O2S/c1-14-8-12-29-19(14)21(28)25-10-6-17(7-11-25)26-18(5-9-23-26)24-20(27)15-3-2-4-16(22)13-15/h2-5,8-9,12-13,17H,6-7,10-11H2,1H3,(H,24,27)
• InChIKey: LVMKYVXTZSLEIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-N-{1-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide
• IUPAC Traditional name: 3-fluoro-N-{2-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]pyrazol-3-yl}benzamide
• Synonyms: 3-fluoro-N-(1-{1-[(3-methyl-2-thienyl)carbonyl]-4-piperidinyl}-1H-pyrazol-5-yl)benzamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.07117
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.259091
• LogD (pH = 7.4): 3.2591596
• Log P: 3.2591612
• Molar Refractivity: 122.2885 cm^3
• Polarizability: 40.810146 Å^3
• Polar Surface Area: 67.23 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 2.09
• LOG S: -6.66
• Polar Surface Area: 67.23 Å^2