[(3-ethoxy-4-methoxyphenyl)methyl]({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)methylamine

• ChemBase ID: 340428
• Molecular Formular: C25H35FN2O2
• Molecular Mass: 414.5560032
• Monoisotopic Mass: 414.26825659
• SMILES: N1(CCc2cc(F)ccc2)CCC(CN(Cc2cc(c(cc2)OC)OCC)C)CC1
• Canonical SMILES: CCOc1cc(ccc1OC)CN(CC1CCN(CC1)CCc1cccc(c1)F)C
• InChI: InChI=1S/C25H35FN2O2/c1-4-30-25-17-22(8-9-24(25)29-3)19-27(2)18-21-11-14-28(15-12-21)13-10-20-6-5-7-23(26)16-20/h5-9,16-17,21H,4,10-15,18-19H2,1-3H3
• InChIKey: UDZAIBUBOISPCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-ethoxy-4-methoxyphenyl)methyl]({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)methylamine
• IUPAC Traditional name: [(3-ethoxy-4-methoxyphenyl)methyl]({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)methylamine
• Synonyms: (3-ethoxy-4-methoxybenzyl)({1-[2-(3-fluorophenyl)ethyl]-4-piperidinyl}methyl)methylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.8689355
• LogD (pH = 7.4): 1.1234841
• Log P: 4.599351
• Molar Refractivity: 122.1288 cm^3
• Polarizability: 47.112362 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: 4.91
• LOG S: -3.82
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 7