2-{3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl}ethan-1-ol

• ChemBase ID: 560252
• Molecular Formular: C17H26ClN3O
• Molecular Mass: 323.86084
• Monoisotopic Mass: 323.17644015
• SMILES: N1(c2cc(Cl)ccc2)CCN(C2CN(CCC2)CCO)CC1
• Canonical SMILES: OCCN1CCCC(C1)N1CCN(CC1)c1cccc(c1)Cl
• InChI: InChI=1S/C17H26ClN3O/c18-15-3-1-4-16(13-15)20-7-9-21(10-8-20)17-5-2-6-19(14-17)11-12-22/h1,3-4,13,17,22H,2,5-12,14H2
• InChIKey: DBXGLMSEKASPCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl}ethan-1-ol
• IUPAC Traditional name: 2-{3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl}ethanol
• Synonyms: 2-{3-[4-(3-chlorophenyl)-1-piperazinyl]-1-piperidinyl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.593161
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0339122
• LogD (pH = 7.4): 0.6452133
• Log P: 2.326561
• Molar Refractivity: 92.8641 cm^3
• Polarizability: 35.80182 Å^3
• Polar Surface Area: 29.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.8
• LOG S: -2.03
• Polar Surface Area: 29.95 Å^2
• Rotatable Bonds: 4