N-[(2-fluorophenyl)methyl]-3-{1-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidin-3-yl}propanamide

• ChemBase ID: 762767
• Molecular Formular: C23H31FN4O2
• Molecular Mass: 414.5162432
• Monoisotopic Mass: 414.24310447
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N1CC(CCC(=O)NCc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(NCc1ccccc1F)CCC1CCCN(C1)C(=O)c1cc(nn1C)C(C)C
• InChI: InChI=1S/C23H31FN4O2/c1-16(2)20-13-21(27(3)26-20)23(30)28-12-6-7-17(15-28)10-11-22(29)25-14-18-8-4-5-9-19(18)24/h4-5,8-9,13,16-17H,6-7,10-12,14-15H2,1-3H3,(H,25,29)
• InChIKey: KWZMFBCRYPGUKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-fluorophenyl)methyl]-3-{1-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-[(2-fluorophenyl)methyl]-3-[1-(5-isopropyl-2-methylpyrazole-3-carbonyl)piperidin-3-yl]propanamide
• Synonyms: N-(2-fluorobenzyl)-3-{1-[(3-isopropyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.561798
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0620606
• LogD (pH = 7.4): 3.0621338
• Log P: 3.0621347
• Molar Refractivity: 126.5325 cm^3
• Polarizability: 43.506332 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.54
• LOG S: -6.41
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6