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

• ChemBase ID: 524065
• Molecular Formular: C23H39N3O2
• Molecular Mass: 389.57466
• Monoisotopic Mass: 389.3042275
• SMILES: N1(C(CN(Cc2c(OCC)cccc2)CC1)CCO)C1CCN(CC1)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)Cc1ccccc1OCC
• InChI: InChI=1S/C23H39N3O2/c1-4-28-23-8-6-5-7-20(23)17-24-14-15-26(22(18-24)11-16-27)21-9-12-25(13-10-21)19(2)3/h5-8,19,21-22,27H,4,9-18H2,1-3H3
• InChIKey: AKWJMNOUFSXYOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921745
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.329299
• LogD (pH = 7.4): -0.38660488
• Log P: 2.1907127
• Molar Refractivity: 117.309 cm^3
• Polarizability: 46.06771 Å^3
• Polar Surface Area: 39.18 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.08
• LOG S: -1.3
• Polar Surface Area: 39.18 Å^2
• Rotatable Bonds: 5