3-(2H-1,3-benzodioxole-5-carbonyl)-1-[(2-chloro-6-fluorophenyl)methyl]piperidine

• ChemBase ID: 573300
• Molecular Formular: C20H19ClFNO3
• Molecular Mass: 375.8211632
• Monoisotopic Mass: 375.10374937
• SMILES: c1(CN2CC(C(=O)c3cc4c(OCO4)cc3)CCC2)c(F)cccc1Cl
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)C1CCCN(C1)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C20H19ClFNO3/c21-16-4-1-5-17(22)15(16)11-23-8-2-3-14(10-23)20(24)13-6-7-18-19(9-13)26-12-25-18/h1,4-7,9,14H,2-3,8,10-12H2
• InChIKey: QQPKPFMENVXCLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxole-5-carbonyl)-1-[(2-chloro-6-fluorophenyl)methyl]piperidine
• IUPAC Traditional name: 3-(2H-1,3-benzodioxole-5-carbonyl)-1-[(2-chloro-6-fluorophenyl)methyl]piperidine
• Synonyms: 1,3-benzodioxol-5-yl[1-(2-chloro-6-fluorobenzyl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 97.4338 cm^3
• Polarizability: 37.691795 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 16.497179
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0946434
• LogD (pH = 7.4): 4.1975565
• Log P: 4.26788

供应商提供(Chembridge)

• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0
• Log P: 4.79
• LOG S: -2.89