1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-methyl-1,2,3,6-tetrahydropyridine

• ChemBase ID: 843002
• Molecular Formular: C14H17F2NO
• Molecular Mass: 253.2876864
• Monoisotopic Mass: 253.12782061
• SMILES: c1(c(c(ccc1OC)F)F)CN1CC=C(CC1)C
• Canonical SMILES: COc1ccc(c(c1CN1CCC(=CC1)C)F)F
• InChI: InChI=1S/C14H17F2NO/c1-10-5-7-17(8-6-10)9-11-13(18-2)4-3-12(15)14(11)16/h3-5H,6-9H2,1-2H3
• InChIKey: JVYFBWONBCVSQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-methyl-1,2,3,6-tetrahydropyridine
• IUPAC Traditional name: 1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-methyl-3,6-dihydro-2H-pyridine
• Synonyms: 1-(2,3-difluoro-6-methoxybenzyl)-4-methyl-1,2,3,6-tetrahydropyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7689699
• LogD (pH = 7.4): 2.8616922
• Log P: 2.9300883
• Molar Refractivity: 68.8833 cm^3
• Polarizability: 25.623138 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.2
• LOG S: -2.77
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 3