1-[(3-methoxyphenyl)methyl]-4-[4-(2-phenylethyl)-1H-pyrazol-5-yl]piperidine

• ChemBase ID: 398900
• Molecular Formular: C24H29N3O
• Molecular Mass: 375.50656
• Monoisotopic Mass: 375.23106256
• SMILES: c1(c(cn[nH]1)CCc1ccccc1)C1CCN(Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCC(CC1)c1[nH]ncc1CCc1ccccc1
• InChI: InChI=1S/C24H29N3O/c1-28-23-9-5-8-20(16-23)18-27-14-12-21(13-15-27)24-22(17-25-26-24)11-10-19-6-3-2-4-7-19/h2-9,16-17,21H,10-15,18H2,1H3,(H,25,26)
• InChIKey: KXAXLSXRWGZPKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.433074
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.749227
• LogD (pH = 7.4): 3.4782538
• Log P: 4.7107544
• Molar Refractivity: 115.8296 cm^3
• Polarizability: 44.16838 Å^3
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.53
• LOG S: -5.28
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 6