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

• ChemBase ID: 565983
• Molecular Formular: C22H20N2O3
• Molecular Mass: 360.4058
• Monoisotopic Mass: 360.14739251
• SMILES: N1(C(=O)c2c[n+]([O-])ccc2)CC(C(=O)c2c3c(ccc2)cccc3)CCC1
• Canonical SMILES: [O-][n+]1cccc(c1)C(=O)N1CCCC(C1)C(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C22H20N2O3/c25-21(20-11-3-7-16-6-1-2-10-19(16)20)17-8-4-12-23(14-17)22(26)18-9-5-13-24(27)15-18/h1-3,5-7,9-11,13,15,17H,4,8,12,14H2
• InChIKey: FULPPWRCAKUGIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.176563
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7661401
• LogD (pH = 7.4): 1.7661427
• Log P: 1.7661428
• Molar Refractivity: 104.5804 cm^3
• Polarizability: 40.19802 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: -4.34
• Polar Surface Area: 64.32 Å^2
• Rotatable Bonds: 3