4-{3-[benzyl(methyl)amino]piperidine-1-carbonyl}pyridin-1-ium-1-olate

• ChemBase ID: 495365
• Molecular Formular: C19H23N3O2
• Molecular Mass: 325.40482
• Monoisotopic Mass: 325.17902699
• SMILES: N1(C(=O)c2cc[n+]([O-])cc2)CC(N(Cc2ccccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)c1cc[n+](cc1)[O-])Cc1ccccc1
• InChI: InChI=1S/C19H23N3O2/c1-20(14-16-6-3-2-4-7-16)18-8-5-11-21(15-18)19(23)17-9-12-22(24)13-10-17/h2-4,6-7,9-10,12-13,18H,5,8,11,14-15H2,1H3
• InChIKey: XFWCUCVFHHRGCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[benzyl(methyl)amino]piperidine-1-carbonyl}pyridin-1-ium-1-olate
• IUPAC Traditional name: 4-{3-[benzyl(methyl)amino]piperidine-1-carbonyl}pyridin-1-ium-1-olate
• Synonyms: N-benzyl-N-methyl-1-(1-oxidoisonicotinoyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.052286
• LogD (pH = 7.4): -0.35998693
• Log P: 1.002091
• Molar Refractivity: 95.9281 cm^3
• Polarizability: 36.00145 Å^3
• Polar Surface Area: 50.49 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: 1.46
• LOG S: -2.55
• Polar Surface Area: 50.49 Å^2
• Rotatable Bonds: 4