3-{[4-(5-chloropyridin-2-yl)piperazin-1-yl]methyl}piperidin-3-ol

• ChemBase ID: 337362
• Molecular Formular: C15H23ClN4O
• Molecular Mass: 310.82232
• Monoisotopic Mass: 310.15603906
• SMILES: N1(c2ncc(cc2)Cl)CCN(CC2(O)CNCCC2)CC1
• Canonical SMILES: Clc1ccc(nc1)N1CCN(CC1)CC1(O)CCCNC1
• InChI: InChI=1S/C15H23ClN4O/c16-13-2-3-14(18-10-13)20-8-6-19(7-9-20)12-15(21)4-1-5-17-11-15/h2-3,10,17,21H,1,4-9,11-12H2
• InChIKey: BICOEKHLXBGCGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-(5-chloropyridin-2-yl)piperazin-1-yl]methyl}piperidin-3-ol
• IUPAC Traditional name: 3-{[4-(5-chloropyridin-2-yl)piperazin-1-yl]methyl}piperidin-3-ol
• Synonyms: 3-{[4-(5-chloropyridin-2-yl)piperazin-1-yl]methyl}piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.050345
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.0668213
• LogD (pH = 7.4): -1.1847427
• Log P: 1.2440668
• Molar Refractivity: 85.6156 cm^3
• Polarizability: 33.077347 Å^3
• Polar Surface Area: 51.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.55
• LOG S: -1.78
• Polar Surface Area: 51.63 Å^2
• Rotatable Bonds: 3