[2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}amine

• ChemBase ID: 723577
• Molecular Formular: C24H38N4O
• Molecular Mass: 398.58472
• Monoisotopic Mass: 398.30456186
• SMILES: n1c(cc([nH]1)CC(C)C)CN(CC1CCN(CC1)C)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN(Cc1n[nH]c(c1)CC(C)C)CC1CCN(CC1)C
• InChI: InChI=1S/C24H38N4O/c1-19(2)15-22-16-23(26-25-22)18-28(17-21-9-12-27(3)13-10-21)14-11-20-5-7-24(29-4)8-6-20/h5-8,16,19,21H,9-15,17-18H2,1-4H3,(H,25,26)
• InChIKey: AADCHQMKVYLICV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}amine
• IUPAC Traditional name: [2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}amine
• Synonyms: N-[(5-isobutyl-1H-pyrazol-3-yl)methyl]-2-(4-methoxyphenyl)-N-[(1-methyl-4-piperidinyl)methyl]ethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.354652
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9444338
• LogD (pH = 7.4): 1.2375894
• Log P: 4.09684
• Molar Refractivity: 122.6891 cm^3
• Polarizability: 47.21928 Å^3
• Polar Surface Area: 44.39 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.32
• LOG S: -3.59
• Polar Surface Area: 44.39 Å^2
• Rotatable Bonds: 8