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

• ChemBase ID: 499419
• Molecular Formular: C24H22N2O3
• Molecular Mass: 386.44308
• Monoisotopic Mass: 386.16304257
• SMILES: N1(C(=O)c2c[n+]([O-])ccc2)CC(C(=O)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: [O-][n+]1cccc(c1)C(=O)N1CCCC(C1)C(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C24H22N2O3/c27-23(20-12-10-19(11-13-20)18-6-2-1-3-7-18)21-8-4-14-25(16-21)24(28)22-9-5-15-26(29)17-22/h1-3,5-7,9-13,15,17,21H,4,8,14,16H2
• InChIKey: RLDHGUNSFNVQIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.382906
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4238887
• LogD (pH = 7.4): 2.4238913
• Log P: 2.4238913
• Molar Refractivity: 113.2664 cm^3
• Polarizability: 43.643814 Å^3
• Polar Surface Area: 64.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.74
• LOG S: -5.4
• Polar Surface Area: 64.32 Å^2
• Rotatable Bonds: 4