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

• ChemBase ID: 743233
• Molecular Formular: C24H28ClN3O
• Molecular Mass: 409.95162
• Monoisotopic Mass: 409.19209021
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)Cl)CN1CC(Cc2c(C)cccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1c[nH]nc1c1ccc(cc1)Cl)Cc1ccccc1C
• InChI: InChI=1S/C24H28ClN3O/c1-18-5-2-3-6-20(18)13-24(17-29)11-4-12-28(16-24)15-21-14-26-27-23(21)19-7-9-22(25)10-8-19/h2-3,5-10,14,29H,4,11-13,15-17H2,1H3,(H,26,27)
• InChIKey: PBOSMPXPWCFFCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.373447
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0916095
• LogD (pH = 7.4): 3.7128222
• Log P: 5.2603097
• Molar Refractivity: 120.3807 cm^3
• Polarizability: 47.403664 Å^3
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.74
• LOG S: -4.07
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 6