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

• ChemBase ID: 832854
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: N1(C(=O)CCC(C(=O)NCc2cnccc2)C1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CCC1=O)C(=O)NCc1cccnc1
• InChI: InChI=1S/C21H25N3O3/c1-27-19-7-4-16(5-8-19)10-12-24-15-18(6-9-20(24)25)21(26)23-14-17-3-2-11-22-13-17/h2-5,7-8,11,13,18H,6,9-10,12,14-15H2,1H3,(H,23,26)
• InChIKey: CJKMQFBDQYOABH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.191167
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1737455
• LogD (pH = 7.4): 1.2452708
• Log P: 1.2462846
• Molar Refractivity: 102.8469 cm^3
• Polarizability: 39.801033 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