{3-[(3-chlorophenyl)methyl]-1-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl}methanol

• ChemBase ID: 505834
• Molecular Formular: C24H28ClN3O2
• Molecular Mass: 425.95102
• Monoisotopic Mass: 425.18700483
• SMILES: n1(ncc(c1)CN1CC(Cc2cc(Cl)ccc2)(CO)CCC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)CN1CCCC(C1)(CO)Cc1cccc(c1)Cl
• InChI: InChI=1S/C24H28ClN3O2/c1-30-23-9-3-2-8-22(23)28-16-20(14-26-28)15-27-11-5-10-24(17-27,18-29)13-19-6-4-7-21(25)12-19/h2-4,6-9,12,14,16,29H,5,10-11,13,15,17-18H2,1H3
• InChIKey: ZCDNLBXMJAWGQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(3-chlorophenyl)methyl]-1-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl}methanol
• IUPAC Traditional name: {3-[(3-chlorophenyl)methyl]-1-{[1-(2-methoxyphenyl)pyrazol-4-yl]methyl}piperidin-3-yl}methanol
• Synonyms: (3-(3-chlorobenzyl)-1-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-3-piperidinyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.060435
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6605272
• LogD (pH = 7.4): 3.4340978
• Log P: 4.3377757
• Molar Refractivity: 121.7128 cm^3
• Polarizability: 47.453472 Å^3
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.65
• LOG S: -4.92
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 6