1-(2H-1,3-benzodioxol-4-ylmethyl)-3-(5-fluoro-2-methoxybenzoyl)piperidine

• ChemBase ID: 606032
• Molecular Formular: C21H22FNO4
• Molecular Mass: 371.4020832
• Monoisotopic Mass: 371.15328641
• SMILES: c1(C(=O)C2CN(Cc3c4OCOc4ccc3)CCC2)c(ccc(c1)F)OC
• Canonical SMILES: COc1ccc(cc1C(=O)C1CCCN(C1)Cc1cccc2c1OCO2)F
• InChI: InChI=1S/C21H22FNO4/c1-25-18-8-7-16(22)10-17(18)20(24)14-5-3-9-23(11-14)12-15-4-2-6-19-21(15)27-13-26-19/h2,4,6-8,10,14H,3,5,9,11-13H2,1H3
• InChIKey: OHRVPQJHVHOVRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-4-ylmethyl)-3-(5-fluoro-2-methoxybenzoyl)piperidine
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-4-ylmethyl)-3-(5-fluoro-2-methoxybenzoyl)piperidine
• Synonyms: [1-(1,3-benzodioxol-4-ylmethyl)-3-piperidinyl](5-fluoro-2-methoxyphenyl)methanone

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 3.307646
• Log P: 3.5061638
• Molar Refractivity: 99.0922 cm^3
• Polarizability: 38.32093 Å^3
• Acid pKa: 15.76347
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8398291
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• Log P: 4.1
• LOG S: -2.72
• H Acceptors: 5
• H Donor: 0
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 4