{3-[(3-chlorophenyl)methyl]-1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}methanol

• ChemBase ID: 627420
• Molecular Formular: C23H32ClN3O
• Molecular Mass: 401.97268
• Monoisotopic Mass: 401.22339034
• SMILES: c1(c(n[nH]c1)C1CCCCC1)CN1CC(Cc2cc(Cl)ccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1c[nH]nc1C1CCCCC1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C23H32ClN3O/c24-21-9-4-6-18(12-21)13-23(17-28)10-5-11-27(16-23)15-20-14-25-26-22(20)19-7-2-1-3-8-19/h4,6,9,12,14,19,28H,1-3,5,7-8,10-11,13,15-17H2,(H,25,26)
• InChIKey: FYCOZDXJCRMPHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(3-chlorophenyl)methyl]-1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}methanol
• IUPAC Traditional name: {3-[(3-chlorophenyl)methyl]-1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}methanol
• Synonyms: {3-(3-chlorobenzyl)-1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.599169
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1056044
• LogD (pH = 7.4): 3.8613322
• Log P: 4.958685
• Molar Refractivity: 116.369 cm^3
• Polarizability: 44.900154 Å^3
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.79
• LOG S: -4.51
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 6