3-[4-(3-fluorophenoxy)piperidine-1-carbonyl]-2-(methylsulfanyl)pyridine

• ChemBase ID: 470218
• Molecular Formular: C18H19FN2O2S
• Molecular Mass: 346.4190632
• Monoisotopic Mass: 346.11512708
• SMILES: C(=O)(c1c(nccc1)SC)N1CCC(Oc2cc(F)ccc2)CC1
• Canonical SMILES: CSc1ncccc1C(=O)N1CCC(CC1)Oc1cccc(c1)F
• InChI: InChI=1S/C18H19FN2O2S/c1-24-17-16(6-3-9-20-17)18(22)21-10-7-14(8-11-21)23-15-5-2-4-13(19)12-15/h2-6,9,12,14H,7-8,10-11H2,1H3
• InChIKey: POVYVIIPAPJDHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(3-fluorophenoxy)piperidine-1-carbonyl]-2-(methylsulfanyl)pyridine
• IUPAC Traditional name: 3-[4-(3-fluorophenoxy)piperidine-1-carbonyl]-2-(methylsulfanyl)pyridine
• Synonyms: 3-{[4-(3-fluorophenoxy)-1-piperidinyl]carbonyl}-2-(methylthio)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0708776
• LogD (pH = 7.4): 3.07115
• Log P: 3.0711536
• Molar Refractivity: 94.0459 cm^3
• Polarizability: 35.594933 Å^3
• Polar Surface Area: 42.43 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: -4.07
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 4