4-{methyl[(1-methylpiperidin-2-yl)methyl]carbamoyl}pyridin-1-ium-1-olate

• ChemBase ID: 463067
• Molecular Formular: C14H21N3O2
• Molecular Mass: 263.33544
• Monoisotopic Mass: 263.16337693
• SMILES: [n+]1([O-])ccc(C(=O)N(CC2N(C)CCCC2)C)cc1
• Canonical SMILES: CN1CCCCC1CN(C(=O)c1cc[n+](cc1)[O-])C
• InChI: InChI=1S/C14H21N3O2/c1-15-8-4-3-5-13(15)11-16(2)14(18)12-6-9-17(19)10-7-12/h6-7,9-10,13H,3-5,8,11H2,1-2H3
• InChIKey: KNNKIIGDCBWDJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{methyl[(1-methylpiperidin-2-yl)methyl]carbamoyl}pyridin-1-ium-1-olate
• IUPAC Traditional name: 4-{methyl[(1-methylpiperidin-2-yl)methyl]carbamoyl}pyridin-1-ium-1-olate
• Synonyms: N-methyl-N-[(1-methyl-2-piperidinyl)methyl]isonicotinamide 1-oxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.9854717
• LogD (pH = 7.4): -1.213141
• Log P: -0.27781337
• Molar Refractivity: 75.9165 cm^3
• Polarizability: 28.260773 Å^3
• Polar Surface Area: 50.49 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: 0.34
• LOG S: -0.61
• Polar Surface Area: 50.49 Å^2
• Rotatable Bonds: 3