N-{[3-(1-benzofuran-2-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}-N,1-dimethylpiperidin-4-amine

• ChemBase ID: 406041
• Molecular Formular: C26H30N4O
• Molecular Mass: 414.5426
• Monoisotopic Mass: 414.2419616
• SMILES: c1(c(c2oc3c(c2)cccc3)nn(c1)Cc1ccccc1)CN(C1CCN(CC1)C)C
• Canonical SMILES: CN1CCC(CC1)N(Cc1cn(nc1c1cc2c(o1)cccc2)Cc1ccccc1)C
• InChI: InChI=1S/C26H30N4O/c1-28-14-12-23(13-15-28)29(2)18-22-19-30(17-20-8-4-3-5-9-20)27-26(22)25-16-21-10-6-7-11-24(21)31-25/h3-11,16,19,23H,12-15,17-18H2,1-2H3
• InChIKey: YMQFTDKESWDUGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(1-benzofuran-2-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}-N,1-dimethylpiperidin-4-amine
• IUPAC Traditional name: N-{[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl}-N,1-dimethylpiperidin-4-amine
• Synonyms: N-{[3-(1-benzofuran-2-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}-N,1-dimethyl-4-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.7667434
• LogD (pH = 7.4): 1.7067642
• Log P: 4.205982
• Molar Refractivity: 137.0506 cm^3
• Polarizability: 51.020584 Å^3
• Polar Surface Area: 37.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.49
• LOG S: -3.77
• Polar Surface Area: 37.44 Å^2
• Rotatable Bonds: 6