(1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}-4-(2-phenoxyethyl)piperidin-4-yl)methanol

• ChemBase ID: 353371
• Molecular Formular: C22H33N3O2
• Molecular Mass: 371.51632
• Monoisotopic Mass: 371.25727731
• SMILES: n1c(cc([nH]1)CC(C)C)CN1CCC(CC1)(CO)CCOc1ccccc1
• Canonical SMILES: OCC1(CCOc2ccccc2)CCN(CC1)Cc1n[nH]c(c1)CC(C)C
• InChI: InChI=1S/C22H33N3O2/c1-18(2)14-19-15-20(24-23-19)16-25-11-8-22(17-26,9-12-25)10-13-27-21-6-4-3-5-7-21/h3-7,15,18,26H,8-14,16-17H2,1-2H3,(H,23,24)
• InChIKey: ZKNNOOKHTYFINQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}-4-(2-phenoxyethyl)piperidin-4-yl)methanol
• IUPAC Traditional name: (1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}-4-(2-phenoxyethyl)piperidin-4-yl)methanol
• Synonyms: [1-[(5-isobutyl-1H-pyrazol-3-yl)methyl]-4-(2-phenoxyethyl)-4-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.283134
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3800035
• LogD (pH = 7.4): 2.9630527
• Log P: 3.252673
• Molar Refractivity: 110.3192 cm^3
• Polarizability: 42.68786 Å^3
• Polar Surface Area: 61.38 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.41
• LOG S: -3.9
• Polar Surface Area: 61.38 Å^2
• Rotatable Bonds: 8