1-[2-(4-methoxyphenyl)ethyl]-6-oxo-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 745528
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: N1(C(=O)CCC(C(=O)NCc2ncccc2)C1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CCC1=O)C(=O)NCc1ccccn1
• InChI: InChI=1S/C21H25N3O3/c1-27-19-8-5-16(6-9-19)11-13-24-15-17(7-10-20(24)25)21(26)23-14-18-4-2-3-12-22-18/h2-6,8-9,12,17H,7,10-11,13-15H2,1H3,(H,23,26)
• InChIKey: BMBJHPGWUHQKJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-methoxyphenyl)ethyl]-6-oxo-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-[2-(4-methoxyphenyl)ethyl]-6-oxo-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• Synonyms: 1-[2-(4-methoxyphenyl)ethyl]-6-oxo-N-(2-pyridinylmethyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.071767
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.309774
• LogD (pH = 7.4): 1.327525
• Log P: 1.3277565
• Molar Refractivity: 102.3247 cm^3
• Polarizability: 39.801872 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.97
• LOG S: -1.41
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 7