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

• ChemBase ID: 471134
• Molecular Formular: C18H21F2N3O3
• Molecular Mass: 365.3744464
• Monoisotopic Mass: 365.15509799
• SMILES: c1(n[nH]c(c1)COc1c(cc(cc1)F)F)C(=O)N1CC(COC)CCC1
• Canonical SMILES: COCC1CCCN(C1)C(=O)c1n[nH]c(c1)COc1ccc(cc1F)F
• InChI: InChI=1S/C18H21F2N3O3/c1-25-10-12-3-2-6-23(9-12)18(24)16-8-14(21-22-16)11-26-17-5-4-13(19)7-15(17)20/h4-5,7-8,12H,2-3,6,9-11H2,1H3,(H,21,22)
• InChIKey: YJTGEFAFKQCPDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.083706
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1968107
• LogD (pH = 7.4): 2.1959462
• Log P: 2.196823
• Molar Refractivity: 92.826 cm^3
• Polarizability: 34.425087 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: 1.61
• LOG S: -4.81
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 5