2-{1-[(2-ethoxyphenyl)methyl]-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperazin-2-yl}ethan-1-ol

• ChemBase ID: 743826
• Molecular Formular: C26H38N4O2
• Molecular Mass: 438.60552
• Monoisotopic Mass: 438.29947648
• SMILES: N1(Cc2c(OCC)cccc2)C(CN(C2CCN(CC2)Cc2ncccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1OCC)C1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C26H38N4O2/c1-2-32-26-9-4-3-7-22(26)19-29-16-17-30(21-25(29)12-18-31)24-10-14-28(15-11-24)20-23-8-5-6-13-27-23/h3-9,13,24-25,31H,2,10-12,14-21H2,1H3
• InChIKey: IJJSEWAUGKHGEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(2-ethoxyphenyl)methyl]-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{1-[(2-ethoxyphenyl)methyl]-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperazin-2-yl}ethanol
• Synonyms: 2-{1-(2-ethoxybenzyl)-4-[1-(2-pyridinylmethyl)-4-piperidinyl]-2-piperazinyl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921743
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.3046467
• LogD (pH = 7.4): 0.6161619
• Log P: 2.0056024
• Molar Refractivity: 130.0751 cm^3
• Polarizability: 51.077374 Å^3
• Polar Surface Area: 52.07 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.64
• LOG S: -1.16
• Polar Surface Area: 52.07 Å^2
• Rotatable Bonds: 7