2-{[(3-ethoxyphenyl)methyl]({[1-(propan-2-yl)piperidin-4-yl]methyl})amino}ethan-1-ol

• ChemBase ID: 777439
• Molecular Formular: C20H34N2O2
• Molecular Mass: 334.49616
• Monoisotopic Mass: 334.26202834
• SMILES: N1(CCC(CN(Cc2cc(OCC)ccc2)CCO)CC1)C(C)C
• Canonical SMILES: OCCN(Cc1cccc(c1)OCC)CC1CCN(CC1)C(C)C
• InChI: InChI=1S/C20H34N2O2/c1-4-24-20-7-5-6-19(14-20)16-21(12-13-23)15-18-8-10-22(11-9-18)17(2)3/h5-7,14,17-18,23H,4,8-13,15-16H2,1-3H3
• InChIKey: NAZOZJAXSMIFKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3-ethoxyphenyl)methyl]({[1-(propan-2-yl)piperidin-4-yl]methyl})amino}ethan-1-ol
• IUPAC Traditional name: 2-{[(3-ethoxyphenyl)methyl][(1-isopropylpiperidin-4-yl)methyl]amino}ethanol
• Synonyms: 2-{(3-ethoxybenzyl)[(1-isopropylpiperidin-4-yl)methyl]amino}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.592598
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.866122
• LogD (pH = 7.4): -1.2002592
• Log P: 2.684467
• Molar Refractivity: 101.5413 cm^3
• Polarizability: 39.74421 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.25
• LOG S: -3.41
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 9