3,5-difluoro-2-[4-(2-phenylethyl)piperidine-1-carbonyl]pyridine

• ChemBase ID: 454398
• Molecular Formular: C19H20F2N2O
• Molecular Mass: 330.3717064
• Monoisotopic Mass: 330.15436971
• SMILES: c1(C(=O)N2CCC(CC2)CCc2ccccc2)ncc(cc1F)F
• Canonical SMILES: Fc1cnc(c(c1)F)C(=O)N1CCC(CC1)CCc1ccccc1
• InChI: InChI=1S/C19H20F2N2O/c20-16-12-17(21)18(22-13-16)19(24)23-10-8-15(9-11-23)7-6-14-4-2-1-3-5-14/h1-5,12-13,15H,6-11H2
• InChIKey: HEYJAYXGWBKKMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-difluoro-2-[4-(2-phenylethyl)piperidine-1-carbonyl]pyridine
• IUPAC Traditional name: 3,5-difluoro-2-[4-(2-phenylethyl)piperidine-1-carbonyl]pyridine
• Synonyms: 3,5-difluoro-2-{[4-(2-phenylethyl)-1-piperidinyl]carbonyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8851466
• LogD (pH = 7.4): 3.8851466
• Log P: 3.8851466
• Molar Refractivity: 88.8213 cm^3
• Polarizability: 33.299282 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.84
• LOG S: -4.04
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 4