1-[5-(2,4-difluorophenoxymethyl)-1H-pyrazole-3-carbonyl]-2-(methoxymethyl)piperidine

• ChemBase ID: 509291
• Molecular Formular: C18H21F2N3O3
• Molecular Mass: 365.3744464
• Monoisotopic Mass: 365.15509799
• SMILES: c1(C(=O)N2C(COC)CCCC2)n[nH]c(c1)COc1c(cc(cc1)F)F
• Canonical SMILES: COCC1CCCCN1C(=O)c1n[nH]c(c1)COc1ccc(cc1F)F
• InChI: InChI=1S/C18H21F2N3O3/c1-25-11-14-4-2-3-7-23(14)18(24)16-9-13(21-22-16)10-26-17-6-5-12(19)8-15(17)20/h5-6,8-9,14H,2-4,7,10-11H2,1H3,(H,21,22)
• InChIKey: DMAOAQCFXQVUCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(2,4-difluorophenoxymethyl)-1H-pyrazole-3-carbonyl]-2-(methoxymethyl)piperidine
• IUPAC Traditional name: 1-[5-(2,4-difluorophenoxymethyl)-1H-pyrazole-3-carbonyl]-2-(methoxymethyl)piperidine
• Synonyms: 1-({5-[(2,4-difluorophenoxy)methyl]-1H-pyrazol-3-yl}carbonyl)-2-(methoxymethyl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.077283
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5966246
• LogD (pH = 7.4): 2.5957472
• Log P: 2.596637
• Molar Refractivity: 92.487 cm^3
• Polarizability: 34.425083 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.67
• LOG S: -4.56
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 5