3-fluoro-4-{4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}pyridine

• ChemBase ID: 674558
• Molecular Formular: C16H24FN3
• Molecular Mass: 277.3802632
• Monoisotopic Mass: 277.195426
• SMILES: N1(c2c(F)cncc2)CCC(C(N2CCCC2)C)CC1
• Canonical SMILES: CC(N1CCCC1)C1CCN(CC1)c1ccncc1F
• InChI: InChI=1S/C16H24FN3/c1-13(19-8-2-3-9-19)14-5-10-20(11-6-14)16-4-7-18-12-15(16)17/h4,7,12-14H,2-3,5-6,8-11H2,1H3
• InChIKey: CNHHYBULFVDCSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-{4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}pyridine
• IUPAC Traditional name: 3-fluoro-4-{4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}pyridine
• Synonyms: 3-fluoro-4-{4-[1-(1-pyrrolidinyl)ethyl]-1-piperidinyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.841743
• LogD (pH = 7.4): -0.79536843
• Log P: 2.3160985
• Molar Refractivity: 80.775 cm^3
• Polarizability: 30.54267 Å^3
• Polar Surface Area: 19.37 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: 2.87
• LOG S: -2.67
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 3