3-fluoro-4-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]pyridine

• ChemBase ID: 640463
• Molecular Formular: C16H18FN3O
• Molecular Mass: 287.3320232
• Monoisotopic Mass: 287.14339043
• SMILES: N1(c2c(F)cncc2)CCC(CC1)OCc1cnccc1
• Canonical SMILES: Fc1cnccc1N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C16H18FN3O/c17-15-11-19-7-3-16(15)20-8-4-14(5-9-20)21-12-13-2-1-6-18-10-13/h1-3,6-7,10-11,14H,4-5,8-9,12H2
• InChIKey: JXISURDORCBUFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]pyridine
• IUPAC Traditional name: 3-fluoro-4-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]pyridine
• Synonyms: 3-fluoro-4-[4-(3-pyridinylmethoxy)-1-piperidinyl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.73522216
• LogD (pH = 7.4): 1.4387043
• Log P: 1.474306
• Molar Refractivity: 79.4773 cm^3
• Polarizability: 29.935806 Å^3
• Polar Surface Area: 38.25 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: 1.86
• LOG S: -1.58
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 4