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

• ChemBase ID: 348920
• Molecular Formular: C23H26ClN3O
• Molecular Mass: 395.92504
• Monoisotopic Mass: 395.17644015
• SMILES: n1(ncc(c1)CN1CC(Cc2ccccc2)(CO)CCC1)c1cc(Cl)ccc1
• Canonical SMILES: OCC1(CCCN(C1)Cc1cnn(c1)c1cccc(c1)Cl)Cc1ccccc1
• InChI: InChI=1S/C23H26ClN3O/c24-21-8-4-9-22(12-21)27-16-20(14-25-27)15-26-11-5-10-23(17-26,18-28)13-19-6-2-1-3-7-19/h1-4,6-9,12,14,16,28H,5,10-11,13,15,17-18H2
• InChIKey: ZCXUTCYRIRJMMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.060436
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.699838
• LogD (pH = 7.4): 3.4643543
• Log P: 4.495447
• Molar Refractivity: 115.2496 cm^3
• Polarizability: 44.94538 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: 4.61
• LOG S: -4.97
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 6