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

• ChemBase ID: 433634
• Molecular Formular: C22H20N2O3
• Molecular Mass: 360.4058
• Monoisotopic Mass: 360.14739251
• SMILES: N1(C(=O)c2cc[n+]([O-])cc2)CC(C(=O)c2c3c(ccc2)cccc3)CCC1
• Canonical SMILES: [O-][n+]1ccc(cc1)C(=O)N1CCCC(C1)C(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C22H20N2O3/c25-21(20-9-3-6-16-5-1-2-8-19(16)20)18-7-4-12-23(15-18)22(26)17-10-13-24(27)14-11-17/h1-3,5-6,8-11,13-14,18H,4,7,12,15H2
• InChIKey: KIOZYXJGOJOGFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(naphthalene-1-carbonyl)piperidine-1-carbonyl]pyridin-1-ium-1-olate
• IUPAC Traditional name: 4-[3-(naphthalene-1-carbonyl)piperidine-1-carbonyl]pyridin-1-ium-1-olate
• Synonyms: 1-naphthyl[1-(1-oxidoisonicotinoyl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.176607
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7661386
• LogD (pH = 7.4): 1.7661427
• Log P: 1.7661428
• Molar Refractivity: 104.5804 cm^3
• Polarizability: 40.1973 Å^3
• Polar Surface Area: 64.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.03
• LOG S: -4.36
• Polar Surface Area: 64.32 Å^2
• Rotatable Bonds: 3