1-[(2-chloro-4,5-dimethoxyphenyl)methyl]-4,4-difluoropiperidine

• ChemBase ID: 531645
• Molecular Formular: C14H18ClF2NO2
• Molecular Mass: 305.7480264
• Monoisotopic Mass: 305.09941294
• SMILES: c1(c(cc(c(c1)OC)OC)Cl)CN1CCC(CC1)(F)F
• Canonical SMILES: COc1cc(CN2CCC(CC2)(F)F)c(cc1OC)Cl
• InChI: InChI=1S/C14H18ClF2NO2/c1-19-12-7-10(11(15)8-13(12)20-2)9-18-5-3-14(16,17)4-6-18/h7-8H,3-6,9H2,1-2H3
• InChIKey: JBWUUIZDOIZLGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-chloro-4,5-dimethoxyphenyl)methyl]-4,4-difluoropiperidine
• IUPAC Traditional name: 1-[(2-chloro-4,5-dimethoxyphenyl)methyl]-4,4-difluoropiperidine
• Synonyms: 1-(2-chloro-4,5-dimethoxybenzyl)-4,4-difluoropiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0590289
• LogD (pH = 7.4): 3.1959105
• Log P: 3.2730687
• Molar Refractivity: 73.9345 cm^3
• Polarizability: 28.59678 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.23
• LOG S: -2.33
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 4