[2-ethoxy-5-({[(1-methylpiperidin-3-yl)methyl](2-phenylethyl)amino}methyl)phenyl]methanol

• ChemBase ID: 437866
• Molecular Formular: C25H36N2O2
• Molecular Mass: 396.56554
• Monoisotopic Mass: 396.2776784
• SMILES: c1(c(ccc(c1)CN(CC1CN(CCC1)C)CCc1ccccc1)OCC)CO
• Canonical SMILES: CCOc1ccc(cc1CO)CN(CC1CCCN(C1)C)CCc1ccccc1
• InChI: InChI=1S/C25H36N2O2/c1-3-29-25-12-11-22(16-24(25)20-28)18-27(15-13-21-8-5-4-6-9-21)19-23-10-7-14-26(2)17-23/h4-6,8-9,11-12,16,23,28H,3,7,10,13-15,17-20H2,1-2H3
• InChIKey: LRRWFLPFHPFGNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-ethoxy-5-({[(1-methylpiperidin-3-yl)methyl](2-phenylethyl)amino}methyl)phenyl]methanol
• IUPAC Traditional name: [2-ethoxy-5-({[(1-methylpiperidin-3-yl)methyl](2-phenylethyl)amino}methyl)phenyl]methanol
• Synonyms: (2-ethoxy-5-{[[(1-methyl-3-piperidinyl)methyl](2-phenylethyl)amino]methyl}phenyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.673602
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6969665
• LogD (pH = 7.4): 0.7157479
• Log P: 3.8885274
• Molar Refractivity: 122.1663 cm^3
• Polarizability: 47.43795 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.99
• LOG S: -3.4
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 8