{3-[(3-chlorophenyl)methyl]-1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}methanol

• ChemBase ID: 783119
• Molecular Formular: C19H26ClN3O
• Molecular Mass: 347.88224
• Monoisotopic Mass: 347.17644015
• SMILES: c1(n(ccn1)CC)CN1CC(Cc2cc(Cl)ccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1nccn1CC)Cc1cccc(c1)Cl
• InChI: InChI=1S/C19H26ClN3O/c1-2-23-10-8-21-18(23)13-22-9-4-7-19(14-22,15-24)12-16-5-3-6-17(20)11-16/h3,5-6,8,10-11,24H,2,4,7,9,12-15H2,1H3
• InChIKey: DUUZDQNCYPILGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.060432
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1746402
• LogD (pH = 7.4): 2.657742
• Log P: 2.944809
• Molar Refractivity: 98.815 cm^3
• Polarizability: 38.26951 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: 2.73
• LOG S: -3.25
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 5