3-(3-fluoro-4-methoxybenzoyl)-1-(3-methylbut-2-en-1-yl)piperidine

• ChemBase ID: 541446
• Molecular Formular: C18H24FNO2
• Molecular Mass: 305.3870632
• Monoisotopic Mass: 305.17910723
• SMILES: C(=O)(C1CN(CC=C(C)C)CCC1)c1cc(c(cc1)OC)F
• Canonical SMILES: COc1ccc(cc1F)C(=O)C1CCCN(C1)CC=C(C)C
• InChI: InChI=1S/C18H24FNO2/c1-13(2)8-10-20-9-4-5-15(12-20)18(21)14-6-7-17(22-3)16(19)11-14/h6-8,11,15H,4-5,9-10,12H2,1-3H3
• InChIKey: DGQXNHPLAYORLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-fluoro-4-methoxybenzoyl)-1-(3-methylbut-2-en-1-yl)piperidine
• IUPAC Traditional name: 3-(3-fluoro-4-methoxybenzoyl)-1-(3-methylbut-2-en-1-yl)piperidine
• Synonyms: (3-fluoro-4-methoxyphenyl)[1-(3-methyl-2-buten-1-yl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.454832
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1153846
• LogD (pH = 7.4): 2.8710546
• Log P: 3.5197034
• Molar Refractivity: 87.8309 cm^3
• Polarizability: 33.360565 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.17
• LOG S: -2.98
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4