3-(3-fluoro-4-methoxybenzoyl)-1-[4-(propan-2-yloxy)benzoyl]piperidine

• ChemBase ID: 457307
• Molecular Formular: C23H26FNO4
• Molecular Mass: 399.4552432
• Monoisotopic Mass: 399.18458654
• SMILES: N1(C(=O)c2ccc(OC(C)C)cc2)CC(C(=O)c2cc(c(cc2)OC)F)CCC1
• Canonical SMILES: COc1ccc(cc1F)C(=O)C1CCCN(C1)C(=O)c1ccc(cc1)OC(C)C
• InChI: InChI=1S/C23H26FNO4/c1-15(2)29-19-9-6-16(7-10-19)23(27)25-12-4-5-18(14-25)22(26)17-8-11-21(28-3)20(24)13-17/h6-11,13,15,18H,4-5,12,14H2,1-3H3
• InChIKey: IYMZYBBVCRNKFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-fluoro-4-methoxybenzoyl)-1-[4-(propan-2-yloxy)benzoyl]piperidine
• IUPAC Traditional name: 3-(3-fluoro-4-methoxybenzoyl)-1-(4-isopropoxybenzoyl)piperidine
• Synonyms: (3-fluoro-4-methoxyphenyl)[1-(4-isopropoxybenzoyl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• H Donor: 0
• LogD (pH = 5.5): 3.8552377
• LogD (pH = 7.4): 3.8552377
• Log P: 3.8552377
• Molar Refractivity: 109.285 cm^3
• Polarizability: 41.522472 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 16.34997
• H Acceptors: 4

供应商提供(Chembridge)

• H Donor: 0
• Log P: 4.22
• LOG S: -4.84
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4