1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-(pyridin-3-yl)piperidin-4-ol

• ChemBase ID: 637784
• Molecular Formular: C18H20F2N2O2
• Molecular Mass: 334.3604064
• Monoisotopic Mass: 334.14928433
• SMILES: c1(c(c(ccc1OC)F)F)CN1CCC(c2cnccc2)(CC1)O
• Canonical SMILES: COc1ccc(c(c1CN1CCC(CC1)(O)c1cccnc1)F)F
• InChI: InChI=1S/C18H20F2N2O2/c1-24-16-5-4-15(19)17(20)14(16)12-22-9-6-18(23,7-10-22)13-3-2-8-21-11-13/h2-5,8,11,23H,6-7,9-10,12H2,1H3
• InChIKey: AQOAYPKMDCDZOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-(pyridin-3-yl)piperidin-4-ol
• IUPAC Traditional name: 1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-(pyridin-3-yl)piperidin-4-ol
• Synonyms: 1-(2,3-difluoro-6-methoxybenzyl)-4-pyridin-3-ylpiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.78723
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.58074945
• LogD (pH = 7.4): 1.718472
• Log P: 1.7910042
• Molar Refractivity: 87.5663 cm^3
• Polarizability: 33.35807 Å^3
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.8
• LOG S: -1.31
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 4