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

• ChemBase ID: 556619
• Molecular Formular: C18H24ClN3O2
• Molecular Mass: 349.85506
• Monoisotopic Mass: 349.1557047
• SMILES: n1(ncc(c1)CN1CCC(CC1)OCCOC)c1cc(Cl)ccc1
• Canonical SMILES: COCCOC1CCN(CC1)Cc1cnn(c1)c1cccc(c1)Cl
• InChI: InChI=1S/C18H24ClN3O2/c1-23-9-10-24-18-5-7-21(8-6-18)13-15-12-20-22(14-15)17-4-2-3-16(19)11-17/h2-4,11-12,14,18H,5-10,13H2,1H3
• InChIKey: BIVCDNPVYXEMER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.036981326
• LogD (pH = 7.4): 1.7347974
• Log P: 2.5187163
• Molar Refractivity: 97.2862 cm^3
• Polarizability: 38.021343 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: 4
• H Donor: 0
• Log P: 2.08
• LOG S: -2.52
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 7