3-[3-(4-phenoxybenzoyl)piperidine-1-carbonyl]pyridine

• ChemBase ID: 502792
• Molecular Formular: C24H22N2O3
• Molecular Mass: 386.44308
• Monoisotopic Mass: 386.16304257
• SMILES: N1(C(=O)c2cnccc2)CC(C(=O)c2ccc(Oc3ccccc3)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1cccnc1)c1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C24H22N2O3/c27-23(18-10-12-22(13-11-18)29-21-8-2-1-3-9-21)20-7-5-15-26(17-20)24(28)19-6-4-14-25-16-19/h1-4,6,8-14,16,20H,5,7,15,17H2
• InChIKey: DIAXTJJTTRGABW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(4-phenoxybenzoyl)piperidine-1-carbonyl]pyridine
• IUPAC Traditional name: 3-[3-(4-phenoxybenzoyl)piperidine-1-carbonyl]pyridine
• Synonyms: (4-phenoxyphenyl)[1-(3-pyridinylcarbonyl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.497992
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5321667
• LogD (pH = 7.4): 3.5370474
• Log P: 3.53711
• Molar Refractivity: 111.0587 cm^3
• Polarizability: 42.55611 Å^3
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.95
• LOG S: -4.36
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 5