N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-1,3,5-trimethyl-1H-pyrazole-4-sulfonamide

• ChemBase ID: 557597
• Molecular Formular: C18H25FN4O2S
• Molecular Mass: 380.4801032
• Monoisotopic Mass: 380.16822528
• SMILES: S(=O)(=O)(c1c(nn(c1C)C)C)NC1CN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: Fc1ccccc1CN1CCCC(C1)NS(=O)(=O)c1c(C)nn(c1C)C
• InChI: InChI=1S/C18H25FN4O2S/c1-13-18(14(2)22(3)20-13)26(24,25)21-16-8-6-10-23(12-16)11-15-7-4-5-9-17(15)19/h4-5,7,9,16,21H,6,8,10-12H2,1-3H3
• InChIKey: VISBNLDVENVJGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-1,3,5-trimethyl-1H-pyrazole-4-sulfonamide
• IUPAC Traditional name: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-1,3,5-trimethylpyrazole-4-sulfonamide
• Synonyms: N-[1-(2-fluorobenzyl)-3-piperidinyl]-1,3,5-trimethyl-1H-pyrazole-4-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.29992
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9160972
• LogD (pH = 7.4): 1.8619288
• Log P: 1.9131283
• Molar Refractivity: 111.8165 cm^3
• Polarizability: 38.844055 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.42
• LOG S: -3.03
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4