1-{6-[4-(5-chloropyridin-2-yl)piperazin-1-yl]pyridin-2-yl}ethan-1-ol

• ChemBase ID: 619379
• Molecular Formular: C16H19ClN4O
• Molecular Mass: 318.80126
• Monoisotopic Mass: 318.12473893
• SMILES: n1c(N2CCN(c3ncc(cc3)Cl)CC2)cccc1C(O)C
• Canonical SMILES: Clc1ccc(nc1)N1CCN(CC1)c1cccc(n1)C(O)C
• InChI: InChI=1S/C16H19ClN4O/c1-12(22)14-3-2-4-16(19-14)21-9-7-20(8-10-21)15-6-5-13(17)11-18-15/h2-6,11-12,22H,7-10H2,1H3
• InChIKey: NVNJEJBURMEFFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{6-[4-(5-chloropyridin-2-yl)piperazin-1-yl]pyridin-2-yl}ethan-1-ol
• IUPAC Traditional name: 1-{6-[4-(5-chloropyridin-2-yl)piperazin-1-yl]pyridin-2-yl}ethanol
• Synonyms: 1-{6-[4-(5-chloro-2-pyridinyl)-1-piperazinyl]-2-pyridinyl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.157604
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4692404
• LogD (pH = 7.4): 3.0451083
• Log P: 3.0600307
• Molar Refractivity: 88.9408 cm^3
• Polarizability: 33.221817 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.65
• LOG S: -2.93
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 3