[(2,3-difluorophenyl)methyl][2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]amine

• ChemBase ID: 570086
• Molecular Formular: C23H30F2N2O
• Molecular Mass: 388.4939064
• Monoisotopic Mass: 388.23262003
• SMILES: c1(c(c(F)ccc1)F)CN(CC1CCN(CC1)C)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN(Cc1cccc(c1F)F)CC1CCN(CC1)C
• InChI: InChI=1S/C23H30F2N2O/c1-26-13-10-19(11-14-26)16-27(17-20-4-3-5-22(24)23(20)25)15-12-18-6-8-21(28-2)9-7-18/h3-9,19H,10-17H2,1-2H3
• InChIKey: HAJCRKHORNATFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2,3-difluorophenyl)methyl][2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]amine
• IUPAC Traditional name: [(2,3-difluorophenyl)methyl][2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]amine
• Synonyms: (2,3-difluorobenzyl)[2-(4-methoxyphenyl)ethyl][(1-methyl-4-piperidinyl)methyl]amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.6336443
• LogD (pH = 7.4): 1.4949924
• Log P: 4.5429163
• Molar Refractivity: 111.1334 cm^3
• Polarizability: 42.395866 Å^3
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.71
• LOG S: -2.39
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 7