1-(1-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-3-phenylpropan-1-ol

• ChemBase ID: 443004
• Molecular Formular: C26H33N3O
• Molecular Mass: 403.55972
• Monoisotopic Mass: 403.26236269
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)C)C)CN1CCC(CC1)C(CCc1ccccc1)O
• Canonical SMILES: OC(C1CCN(CC1)Cc1c[nH]nc1c1ccc(c(c1)C)C)CCc1ccccc1
• InChI: InChI=1S/C26H33N3O/c1-19-8-10-23(16-20(19)2)26-24(17-27-28-26)18-29-14-12-22(13-15-29)25(30)11-9-21-6-4-3-5-7-21/h3-8,10,16-17,22,25,30H,9,11-15,18H2,1-2H3,(H,27,28)
• InChIKey: IVPAXMNMTHDCNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-3-phenylpropan-1-ol
• IUPAC Traditional name: 1-(1-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-3-phenylpropan-1-ol
• Synonyms: 1-(1-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-4-piperidinyl)-3-phenyl-1-propanol

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: false
• Acid pKa: 14.370235
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5029395
• LogD (pH = 7.4): 4.1865563
• Log P: 5.5748754
• Molar Refractivity: 125.3158 cm^3
• Polarizability: 49.205982 Å^3
• Polar Surface Area: 52.15 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 3
• H Donor: 2
• Log P: 4.8
• LOG S: -5.39
• Polar Surface Area: 52.15 Å^2