2-({[2-(dimethylamino)ethyl]({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)amino}methyl)-3-methoxyphenol

• ChemBase ID: 529906
• Molecular Formular: C25H36FN3O2
• Molecular Mass: 429.5706432
• Monoisotopic Mass: 429.27915563
• SMILES: c1(CN(CC2CN(Cc3c(F)cccc3)CCC2)CCN(C)C)c(O)cccc1OC
• Canonical SMILES: COc1cccc(c1CN(CC1CCCN(C1)Cc1ccccc1F)CCN(C)C)O
• InChI: InChI=1S/C25H36FN3O2/c1-27(2)14-15-29(19-22-24(30)11-6-12-25(22)31-3)17-20-8-7-13-28(16-20)18-21-9-4-5-10-23(21)26/h4-6,9-12,20,30H,7-8,13-19H2,1-3H3
• InChIKey: FVMHZWNHELNHKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[2-(dimethylamino)ethyl]({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)amino}methyl)-3-methoxyphenol
• IUPAC Traditional name: 2-({[2-(dimethylamino)ethyl]({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)amino}methyl)-3-methoxyphenol
• Synonyms: 2-[([2-(dimethylamino)ethyl]{[1-(2-fluorobenzyl)-3-piperidinyl]methyl}amino)methyl]-3-methoxyphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8461428
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.1762156
• LogD (pH = 7.4): 1.0282233
• Log P: 2.7959588
• Molar Refractivity: 126.0632 cm^3
• Polarizability: 48.63946 Å^3
• Polar Surface Area: 39.18 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.42
• LOG S: -1.77
• Polar Surface Area: 39.18 Å^2
• Rotatable Bonds: 8