{4-[(4-chlorophenyl)methyl]-1-{[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-4-yl}methanol

• ChemBase ID: 849621
• Molecular Formular: C24H28ClN3O
• Molecular Mass: 409.95162
• Monoisotopic Mass: 409.19209021
• SMILES: n1(nccc1)c1cc(c(CN2CCC(Cc3ccc(Cl)cc3)(CC2)CO)cc1)C
• Canonical SMILES: OCC1(CCN(CC1)Cc1ccc(cc1C)n1cccn1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C24H28ClN3O/c1-19-15-23(28-12-2-11-26-28)8-5-21(19)17-27-13-9-24(18-29,10-14-27)16-20-3-6-22(25)7-4-20/h2-8,11-12,15,29H,9-10,13-14,16-18H2,1H3
• InChIKey: RCRWQNZORHPNTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(4-chlorophenyl)methyl]-1-{[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-4-yl}methanol
• IUPAC Traditional name: {4-[(4-chlorophenyl)methyl]-1-{[2-methyl-4-(pyrazol-1-yl)phenyl]methyl}piperidin-4-yl}methanol
• Synonyms: {4-(4-chlorobenzyl)-1-[2-methyl-4-(1H-pyrazol-1-yl)benzyl]-4-piperidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.094956
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5363563
• LogD (pH = 7.4): 2.9809182
• Log P: 4.852961
• Molar Refractivity: 120.4448 cm^3
• Polarizability: 46.70421 Å^3
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.85
• LOG S: -5.17
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 6