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

• ChemBase ID: 547999
• Molecular Formular: C22H29FN4O2
• Molecular Mass: 400.4896632
• Monoisotopic Mass: 400.22745441
• SMILES: C(=O)(c1c[nH]nc1)N(CC1OCCC1)CC1CCN(Cc2c(F)cccc2)CC1
• Canonical SMILES: Fc1ccccc1CN1CCC(CC1)CN(C(=O)c1c[nH]nc1)CC1CCCO1
• InChI: InChI=1S/C22H29FN4O2/c23-21-6-2-1-4-18(21)15-26-9-7-17(8-10-26)14-27(16-20-5-3-11-29-20)22(28)19-12-24-25-13-19/h1-2,4,6,12-13,17,20H,3,5,7-11,14-16H2,(H,24,25)
• InChIKey: YMGYAFMTHASCBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.973237
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.14118269
• LogD (pH = 7.4): 1.6242733
• Log P: 2.2601085
• Molar Refractivity: 111.97 cm^3
• Polarizability: 42.10143 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: 2.83
• LOG S: -3.83
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 7