({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)[(2,3,4-trimethoxyphenyl)methyl]amine

• ChemBase ID: 320282
• Molecular Formular: C25H35FN2O3
• Molecular Mass: 430.5554032
• Monoisotopic Mass: 430.26317121
• SMILES: c1(c(c(CN(CC2CN(CCc3ccc(F)cc3)CCC2)C)ccc1OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)CN(CC1CCCN(C1)CCc1ccc(cc1)F)C
• InChI: InChI=1S/C25H35FN2O3/c1-27(18-21-9-12-23(29-2)25(31-4)24(21)30-3)16-20-6-5-14-28(17-20)15-13-19-7-10-22(26)11-8-19/h7-12,20H,5-6,13-18H2,1-4H3
• InChIKey: RXAMPQMIJXZLCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)[(2,3,4-trimethoxyphenyl)methyl]amine
• IUPAC Traditional name: ({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)[(2,3,4-trimethoxyphenyl)methyl]amine
• Synonyms: ({1-[2-(4-fluorophenyl)ethyl]-3-piperidinyl}methyl)methyl(2,3,4-trimethoxybenzyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.7767371
• LogD (pH = 7.4): 1.7673681
• Log P: 4.1264286
• Molar Refractivity: 123.7446 cm^3
• Polarizability: 47.786648 Å^3
• Polar Surface Area: 34.17 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.02
• LOG S: -3.02
• Polar Surface Area: 34.17 Å^2
• Rotatable Bonds: 7