2-[4-(5-chloropyridin-2-yl)-1-[(3,5-dimethoxyphenyl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase ID: 690854
• Molecular Formular: C20H26ClN3O3
• Molecular Mass: 391.89174
• Monoisotopic Mass: 391.16626939
• SMILES: N1(c2ncc(cc2)Cl)CC(N(Cc2cc(cc(c2)OC)OC)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cc(OC)cc(c1)OC)c1ccc(cn1)Cl
• InChI: InChI=1S/C20H26ClN3O3/c1-26-18-9-15(10-19(11-18)27-2)13-23-6-7-24(14-17(23)5-8-25)20-4-3-16(21)12-22-20/h3-4,9-12,17,25H,5-8,13-14H2,1-2H3
• InChIKey: WWYCANNBWNTMFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(5-chloropyridin-2-yl)-1-[(3,5-dimethoxyphenyl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[4-(5-chloropyridin-2-yl)-1-[(3,5-dimethoxyphenyl)methyl]piperazin-2-yl]ethanol
• Synonyms: 2-[4-(5-chloro-2-pyridinyl)-1-(3,5-dimethoxybenzyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921722
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.0470531
• LogD (pH = 7.4): 2.5368214
• Log P: 2.7479944
• Molar Refractivity: 107.865 cm^3
• Polarizability: 41.385086 Å^3
• Polar Surface Area: 58.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.5
• LOG S: -3.18
• Polar Surface Area: 58.06 Å^2
• Rotatable Bonds: 7