[(2-ethoxyphenyl)methyl][2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]amine

• ChemBase ID: 516455
• Molecular Formular: C25H36N2O2
• Molecular Mass: 396.56554
• Monoisotopic Mass: 396.2776784
• SMILES: c1(CN(CC2CCN(CC2)C)CCc2ccc(cc2)OC)c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1CN(CC1CCN(CC1)C)CCc1ccc(cc1)OC
• InChI: InChI=1S/C25H36N2O2/c1-4-29-25-8-6-5-7-23(25)20-27(19-22-13-16-26(2)17-14-22)18-15-21-9-11-24(28-3)12-10-21/h5-12,22H,4,13-20H2,1-3H3
• InChIKey: LUDXJMRSFOJUGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-ethoxyphenyl)methyl][2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]amine
• IUPAC Traditional name: [(2-ethoxyphenyl)methyl][2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]amine
• Synonyms: (2-ethoxybenzyl)[2-(4-methoxyphenyl)ethyl][(1-methyl-4-piperidinyl)methyl]amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.25225
• LogD (pH = 7.4): 0.38542733
• Log P: 4.4566493
• Molar Refractivity: 121.9124 cm^3
• Polarizability: 47.501774 Å^3
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.95
• LOG S: -2.57
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 7