N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 861562
• Molecular Formular: C22H29FN4O2
• Molecular Mass: 400.4896632
• Monoisotopic Mass: 400.22745441
• SMILES: c1(C(=O)N(CC2OCCC2)CC2CCN(Cc3c(F)cccc3)CC2)n[nH]cc1
• Canonical SMILES: O=C(c1cc[nH]n1)N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C22H29FN4O2/c23-20-6-2-1-4-18(20)15-26-11-8-17(9-12-26)14-27(16-19-5-3-13-29-19)22(28)21-7-10-24-25-21/h1-2,4,6-7,10,17,19H,3,5,8-9,11-16H2,(H,24,25)
• InChIKey: ZOQNVKDNYBFIPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-1H-pyrazole-3-carboxamide
• Synonyms: N-{[1-(2-fluorobenzyl)piperidin-4-yl]methyl}-N-(tetrahydrofuran-2-ylmethyl)-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.311992
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.24468544
• LogD (pH = 7.4): 2.0107489
• Log P: 2.7344434
• Molar Refractivity: 111.598 cm^3
• Polarizability: 42.10545 Å^3
• Polar Surface Area: 61.46 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: 0.69
• LOG S: -2.71
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 7