N-[3-(benzyloxy)phenyl]-3-cyanopiperidine-1-carboxamide

• ChemBase ID: 499129
• Molecular Formular: C20H21N3O2
• Molecular Mass: 335.39964
• Monoisotopic Mass: 335.16337693
• SMILES: C(=O)(N1CC(C#N)CCC1)Nc1cc(OCc2ccccc2)ccc1
• Canonical SMILES: N#CC1CCCN(C1)C(=O)Nc1cccc(c1)OCc1ccccc1
• InChI: InChI=1S/C20H21N3O2/c21-13-17-8-5-11-23(14-17)20(24)22-18-9-4-10-19(12-18)25-15-16-6-2-1-3-7-16/h1-4,6-7,9-10,12,17H,5,8,11,14-15H2,(H,22,24)
• InChIKey: MZOLNUDAXRRPSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(benzyloxy)phenyl]-3-cyanopiperidine-1-carboxamide
• IUPAC Traditional name: N-[3-(benzyloxy)phenyl]-3-cyanopiperidine-1-carboxamide
• Synonyms: N-[3-(benzyloxy)phenyl]-3-cyanopiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.995532
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1785316
• LogD (pH = 7.4): 3.1785305
• Log P: 3.1785316
• Molar Refractivity: 97.6741 cm^3
• Polarizability: 36.77018 Å^3
• Polar Surface Area: 65.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.85
• LOG S: -4.34
• Polar Surface Area: 65.36 Å^2
• Rotatable Bonds: 4