3-[2-(4-methoxyphenyl)ethyl]-1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidine

• ChemBase ID: 855245
• Molecular Formular: C19H27N3O
• Molecular Mass: 313.43718
• Monoisotopic Mass: 313.2154125
• SMILES: c1(cn(nc1)C)CN1CC(CCc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)CCC1CCCN(C1)Cc1cnn(c1)C
• InChI: InChI=1S/C19H27N3O/c1-21-13-18(12-20-21)15-22-11-3-4-17(14-22)6-5-16-7-9-19(23-2)10-8-16/h7-10,12-13,17H,3-6,11,14-15H2,1-2H3
• InChIKey: IDUXXNDNWOVGLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(4-methoxyphenyl)ethyl]-1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidine
• IUPAC Traditional name: 3-[2-(4-methoxyphenyl)ethyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidine
• Synonyms: 3-[2-(4-methoxyphenyl)ethyl]-1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.28783077
• LogD (pH = 7.4): 1.9336708
• Log P: 3.4231117
• Molar Refractivity: 105.8779 cm^3
• Polarizability: 36.46962 Å^3
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.67
• LOG S: -3.59
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 5