3-[3-(2-{[(2-chlorophenyl)methyl]carbamoyl}ethyl)piperidine-1-carbonyl]pyridin-1-ium-1-olate

• ChemBase ID: 844306
• Molecular Formular: C21H24ClN3O3
• Molecular Mass: 401.88656
• Monoisotopic Mass: 401.15061932
• SMILES: C(=O)(N1CC(CCC(=O)NCc2c(Cl)cccc2)CCC1)c1c[n+]([O-])ccc1
• Canonical SMILES: O=C(NCc1ccccc1Cl)CCC1CCCN(C1)C(=O)c1ccc[n+](c1)[O-]
• InChI: InChI=1S/C21H24ClN3O3/c22-19-8-2-1-6-17(19)13-23-20(26)10-9-16-5-3-11-24(14-16)21(27)18-7-4-12-25(28)15-18/h1-2,4,6-8,12,15-16H,3,5,9-11,13-14H2,(H,23,26)
• InChIKey: KQRXVPHOSFEKLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(2-{[(2-chlorophenyl)methyl]carbamoyl}ethyl)piperidine-1-carbonyl]pyridin-1-ium-1-olate
• IUPAC Traditional name: 3-[3-(2-{[(2-chlorophenyl)methyl]carbamoyl}ethyl)piperidine-1-carbonyl]pyridin-1-ium-1-olate
• Synonyms: N-(2-chlorobenzyl)-3-{1-[(1-oxido-3-pyridinyl)carbonyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.498601
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3228918
• LogD (pH = 7.4): 1.3228946
• Log P: 1.3228947
• Molar Refractivity: 109.7025 cm^3
• Polarizability: 41.270523 Å^3
• Polar Surface Area: 76.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.19
• LOG S: -5.23
• Polar Surface Area: 76.35 Å^2
• Rotatable Bonds: 6