N-(3,4-difluorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-amine

• ChemBase ID: 542170
• Molecular Formular: C20H24F2N2O2
• Molecular Mass: 362.4135664
• Monoisotopic Mass: 362.18058446
• SMILES: N1(Cc2cc(c(cc2)OC)OC)CC(Nc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: COc1cc(ccc1OC)CN1CCCC(C1)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C20H24F2N2O2/c1-25-19-8-5-14(10-20(19)26-2)12-24-9-3-4-16(13-24)23-15-6-7-17(21)18(22)11-15/h5-8,10-11,16,23H,3-4,9,12-13H2,1-2H3
• InChIKey: SRTAAKJZWIGKMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-difluorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-amine
• IUPAC Traditional name: N-(3,4-difluorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-amine
• Synonyms: N-(3,4-difluorophenyl)-1-(3,4-dimethoxybenzyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1313016
• LogD (pH = 7.4): 2.8982697
• Log P: 3.6247675
• Molar Refractivity: 99.4539 cm^3
• Polarizability: 37.276318 Å^3
• Polar Surface Area: 33.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.46
• LOG S: -4.23
• Polar Surface Area: 33.73 Å^2
• Rotatable Bonds: 4