2-{1-[(2,3-difluoro-6-methoxyphenyl)methyl]piperidin-2-yl}pyridine

• ChemBase ID: 701936
• Molecular Formular: C18H20F2N2O
• Molecular Mass: 318.3610064
• Monoisotopic Mass: 318.15436971
• SMILES: c1(CN2C(c3ncccc3)CCCC2)c(c(ccc1OC)F)F
• Canonical SMILES: COc1ccc(c(c1CN1CCCCC1c1ccccn1)F)F
• InChI: InChI=1S/C18H20F2N2O/c1-23-17-9-8-14(19)18(20)13(17)12-22-11-5-3-7-16(22)15-6-2-4-10-21-15/h2,4,6,8-10,16H,3,5,7,11-12H2,1H3
• InChIKey: NWWVGOFFICRGCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(2,3-difluoro-6-methoxyphenyl)methyl]piperidin-2-yl}pyridine
• IUPAC Traditional name: 2-{1-[(2,3-difluoro-6-methoxyphenyl)methyl]piperidin-2-yl}pyridine
• Synonyms: 2-[1-(2,3-difluoro-6-methoxybenzyl)-2-piperidinyl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2004786
• LogD (pH = 7.4): 3.6815763
• Log P: 3.6929703
• Molar Refractivity: 85.3175 cm^3
• Polarizability: 32.706223 Å^3
• Polar Surface Area: 25.36 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: 2.75
• LOG S: -1.56
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 4