N-[(4-fluorophenyl)methyl]-3-[1-(1H-pyrazole-4-sulfonyl)piperidin-4-yl]propanamide

• ChemBase ID: 619067
• Molecular Formular: C18H23FN4O3S
• Molecular Mass: 394.4636232
• Monoisotopic Mass: 394.14748984
• SMILES: S(=O)(=O)(c1c[nH]nc1)N1CCC(CC1)CCC(=O)NCc1ccc(F)cc1
• Canonical SMILES: O=C(NCc1ccc(cc1)F)CCC1CCN(CC1)S(=O)(=O)c1c[nH]nc1
• InChI: InChI=1S/C18H23FN4O3S/c19-16-4-1-15(2-5-16)11-20-18(24)6-3-14-7-9-23(10-8-14)27(25,26)17-12-21-22-13-17/h1-2,4-5,12-14H,3,6-11H2,(H,20,24)(H,21,22)
• InChIKey: HZWZOWHIYABXDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-fluorophenyl)methyl]-3-[1-(1H-pyrazole-4-sulfonyl)piperidin-4-yl]propanamide
• IUPAC Traditional name: N-[(4-fluorophenyl)methyl]-3-[1-(1H-pyrazole-4-sulfonyl)piperidin-4-yl]propanamide
• Synonyms: N-(4-fluorobenzyl)-3-[1-(1H-pyrazol-4-ylsulfonyl)piperidin-4-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.899023
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3209809
• LogD (pH = 7.4): 1.3196379
• Log P: 1.321002
• Molar Refractivity: 100.8026 cm^3
• Polarizability: 38.818954 Å^3
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.38
• LOG S: -3.25
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 6