(1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-3-[(2-methylphenyl)methyl]piperidin-3-yl)methanol

• ChemBase ID: 754323
• Molecular Formular: C26H33N3O
• Molecular Mass: 403.55972
• Monoisotopic Mass: 403.26236269
• SMILES: c1(c(c2c(ccc(c2)C)C)n[nH]c1)CN1CC(Cc2c(C)cccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1c[nH]nc1c1cc(C)ccc1C)Cc1ccccc1C
• InChI: InChI=1S/C26H33N3O/c1-19-9-10-21(3)24(13-19)25-23(15-27-28-25)16-29-12-6-11-26(17-29,18-30)14-22-8-5-4-7-20(22)2/h4-5,7-10,13,15,30H,6,11-12,14,16-18H2,1-3H3,(H,27,28)
• InChIKey: ZOEGUHLNRALRLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-3-[(2-methylphenyl)methyl]piperidin-3-yl)methanol
• IUPAC Traditional name: (1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-3-[(2-methylphenyl)methyl]piperidin-3-yl)methanol
• Synonyms: [1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-3-(2-methylbenzyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.383928
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4792004
• LogD (pH = 7.4): 4.0698886
• Log P: 5.683108
• Molar Refractivity: 125.6583 cm^3
• Polarizability: 49.12544 Å^3
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.68
• LOG S: -4.16
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 6