1-{[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-4-(2-methoxyethoxy)piperidine

• ChemBase ID: 485911
• Molecular Formular: C19H26ClN3O2
• Molecular Mass: 363.88164
• Monoisotopic Mass: 363.17135477
• SMILES: c1(c(nn(c1)C)c1cc(Cl)ccc1)CN1CCC(CC1)OCCOC
• Canonical SMILES: COCCOC1CCN(CC1)Cc1cn(nc1c1cccc(c1)Cl)C
• InChI: InChI=1S/C19H26ClN3O2/c1-22-13-16(19(21-22)15-4-3-5-17(20)12-15)14-23-8-6-18(7-9-23)25-11-10-24-2/h3-5,12-13,18H,6-11,14H2,1-2H3
• InChIKey: UZFFTAGIZXCXIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-4-(2-methoxyethoxy)piperidine
• IUPAC Traditional name: 1-{[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]methyl}-4-(2-methoxyethoxy)piperidine
• Synonyms: 1-{[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-4-(2-methoxyethoxy)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.13436778
• LogD (pH = 7.4): 1.5698042
• Log P: 2.8938336
• Molar Refractivity: 112.5921 cm^3
• Polarizability: 40.459534 Å^3
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.39
• LOG S: -3.14
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 6