1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-3-(methoxymethyl)piperidine

• ChemBase ID: 423323
• Molecular Formular: C12H20ClN3O
• Molecular Mass: 257.7597
• Monoisotopic Mass: 257.12948996
• SMILES: c1(c(c(n[nH]1)C)Cl)CN1CC(COC)CCC1
• Canonical SMILES: COCC1CCCN(C1)Cc1[nH]nc(c1Cl)C
• InChI: InChI=1S/C12H20ClN3O/c1-9-12(13)11(15-14-9)7-16-5-3-4-10(6-16)8-17-2/h10H,3-8H2,1-2H3,(H,14,15)
• InChIKey: MTWTYJXUMULGMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-3-(methoxymethyl)piperidine
• IUPAC Traditional name: 1-[(4-chloro-5-methyl-2H-pyrazol-3-yl)methyl]-3-(methoxymethyl)piperidine
• Synonyms: 1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-3-(methoxymethyl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.743352
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.47085667
• LogD (pH = 7.4): 1.0791191
• Log P: 1.3375862
• Molar Refractivity: 70.7566 cm^3
• Polarizability: 27.035841 Å^3
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.68
• LOG S: -1.51
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 4