3-[3-(4-phenoxybenzoyl)piperidine-1-carbonyl]pyridin-1-ium-1-olate

• ChemBase ID: 793958
• Molecular Formular: C24H22N2O4
• Molecular Mass: 402.44248
• Monoisotopic Mass: 402.15795719
• SMILES: N1(C(=O)c2c[n+]([O-])ccc2)CC(C(=O)c2ccc(Oc3ccccc3)cc2)CCC1
• Canonical SMILES: [O-][n+]1cccc(c1)C(=O)N1CCCC(C1)C(=O)c1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C24H22N2O4/c27-23(18-10-12-22(13-11-18)30-21-8-2-1-3-9-21)19-6-4-14-25(16-19)24(28)20-7-5-15-26(29)17-20/h1-3,5,7-13,15,17,19H,4,6,14,16H2
• InChIKey: RSUYJWRZMZUAIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(4-phenoxybenzoyl)piperidine-1-carbonyl]pyridin-1-ium-1-olate
• IUPAC Traditional name: 3-[3-(4-phenoxybenzoyl)piperidine-1-carbonyl]pyridin-1-ium-1-olate
• Synonyms: {1-[(1-oxido-3-pyridinyl)carbonyl]-3-piperidinyl}(4-phenoxyphenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.497957
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2769506
• LogD (pH = 7.4): 2.2769532
• Log P: 2.2769532
• Molar Refractivity: 114.371 cm^3
• Polarizability: 43.018677 Å^3
• Polar Surface Area: 73.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.95
• LOG S: -4.96
• Polar Surface Area: 73.55 Å^2
• Rotatable Bonds: 5