1-(5-chloronaphthalene-1-carbonyl)-4,4-difluoropiperidine

• ChemBase ID: 737125
• Molecular Formular: C16H14ClF2NO
• Molecular Mass: 309.7382664
• Monoisotopic Mass: 309.07319819
• SMILES: C(=O)(c1c2c(c(Cl)ccc2)ccc1)N1CCC(CC1)(F)F
• Canonical SMILES: O=C(c1cccc2c1cccc2Cl)N1CCC(CC1)(F)F
• InChI: InChI=1S/C16H14ClF2NO/c17-14-6-2-3-11-12(14)4-1-5-13(11)15(21)20-9-7-16(18,19)8-10-20/h1-6H,7-10H2
• InChIKey: QJJWSNNTHQALMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-chloronaphthalene-1-carbonyl)-4,4-difluoropiperidine
• IUPAC Traditional name: 1-(5-chloronaphthalene-1-carbonyl)-4,4-difluoropiperidine
• Synonyms: 1-(5-chloro-1-naphthoyl)-4,4-difluoropiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9344835
• LogD (pH = 7.4): 3.9344838
• Log P: 3.9344838
• Molar Refractivity: 77.7874 cm^3
• Polarizability: 30.432137 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 0
• Log P: 2.7
• LOG S: -3.77
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1