ethyl 4-({3-[(3,4-difluorophenyl)amino]piperidin-1-yl}methyl)-1H-pyrazole-3-carboxylate

• ChemBase ID: 587660
• Molecular Formular: C18H22F2N4O2
• Molecular Mass: 364.3896864
• Monoisotopic Mass: 364.1710824
• SMILES: c1(c(n[nH]c1)C(=O)OCC)CN1CC(Nc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: CCOC(=O)c1n[nH]cc1CN1CCCC(C1)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C18H22F2N4O2/c1-2-26-18(25)17-12(9-21-23-17)10-24-7-3-4-14(11-24)22-13-5-6-15(19)16(20)8-13/h5-6,8-9,14,22H,2-4,7,10-11H2,1H3,(H,21,23)
• InChIKey: KUOZJGXCCCYEFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-({3-[(3,4-difluorophenyl)amino]piperidin-1-yl}methyl)-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: ethyl 4-({3-[(3,4-difluorophenyl)amino]piperidin-1-yl}methyl)-1H-pyrazole-3-carboxylate
• Synonyms: ethyl 4-({3-[(3,4-difluorophenyl)amino]-1-piperidinyl}methyl)-1H-pyrazole-3-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.96583
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3304307
• LogD (pH = 7.4): 2.6577926
• Log P: 2.790429
• Molar Refractivity: 96.6168 cm^3
• Polarizability: 35.408527 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.81
• LOG S: -4.44
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 5