N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-1-(oxan-4-yl)piperidine-3-carboxamide

• ChemBase ID: 704575
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: n1c([nH]c2c1cccc2)CCNC(=O)C1CN(C2CCOCC2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCOCC1)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H28N4O2/c25-20(15-4-3-11-24(14-15)16-8-12-26-13-9-16)21-10-7-19-22-17-5-1-2-6-18(17)23-19/h1-2,5-6,15-16H,3-4,7-14H2,(H,21,25)(H,22,23)
• InChIKey: ZUGYCWXJZKZAFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-1-(oxan-4-yl)piperidine-3-carboxamide
• IUPAC Traditional name: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-1-(oxan-4-yl)piperidine-3-carboxamide
• Synonyms: N-[2-(1H-benzimidazol-2-yl)ethyl]-1-(tetrahydro-2H-pyran-4-yl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.812225
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.566907
• LogD (pH = 7.4): -1.4196005
• Log P: 1.0233763
• Molar Refractivity: 100.9599 cm^3
• Polarizability: 40.555874 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.03
• LOG S: -4.39
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 5