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

• ChemBase ID: 502560
• Molecular Formular: C16H25ClN4O
• Molecular Mass: 324.8489
• Monoisotopic Mass: 324.17168912
• SMILES: N1(c2ncccc2Cl)CCC(N2CCN(CC2)CCO)CC1
• Canonical SMILES: OCCN1CCN(CC1)C1CCN(CC1)c1ncccc1Cl
• InChI: InChI=1S/C16H25ClN4O/c17-15-2-1-5-18-16(15)21-6-3-14(4-7-21)20-10-8-19(9-11-20)12-13-22/h1-2,5,14,22H,3-4,6-13H2
• InChIKey: AAWNARONTWINHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.593098
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6513205
• LogD (pH = 7.4): 0.15052237
• Log P: 1.2459432
• Molar Refractivity: 91.2415 cm^3
• Polarizability: 34.931637 Å^3
• Polar Surface Area: 42.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.6
• LOG S: -1.07
• Polar Surface Area: 42.84 Å^2
• Rotatable Bonds: 4