N-(3-cyanophenyl)-2-(3-methoxypropyl)piperidine-1-carboxamide

• ChemBase ID: 791070
• Molecular Formular: C17H23N3O2
• Molecular Mass: 301.38342
• Monoisotopic Mass: 301.17902699
• SMILES: C(=O)(N1C(CCCOC)CCCC1)Nc1cc(C#N)ccc1
• Canonical SMILES: COCCCC1CCCCN1C(=O)Nc1cccc(c1)C#N
• InChI: InChI=1S/C17H23N3O2/c1-22-11-5-9-16-8-2-3-10-20(16)17(21)19-15-7-4-6-14(12-15)13-18/h4,6-7,12,16H,2-3,5,8-11H2,1H3,(H,19,21)
• InChIKey: MDSBQEJEJKNAIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-cyanophenyl)-2-(3-methoxypropyl)piperidine-1-carboxamide
• IUPAC Traditional name: N-(3-cyanophenyl)-2-(3-methoxypropyl)piperidine-1-carboxamide
• Synonyms: N-(3-cyanophenyl)-2-(3-methoxypropyl)-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.038076
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.621339
• LogD (pH = 7.4): 2.6213381
• Log P: 2.621339
• Molar Refractivity: 87.4784 cm^3
• Polarizability: 32.869984 Å^3
• Polar Surface Area: 65.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.37
• LOG S: -3.69
• Polar Surface Area: 65.36 Å^2
• Rotatable Bonds: 5