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

• ChemBase ID: 481245
• Molecular Formular: C19H26N4O2
• Molecular Mass: 342.43534
• Monoisotopic Mass: 342.20557609
• SMILES: c1(nc2c(n1CC)cccc2)CCNC(=O)C1CN(C(=O)C)CCC1
• Canonical SMILES: CCn1c(CCNC(=O)C2CCCN(C2)C(=O)C)nc2c1cccc2
• InChI: InChI=1S/C19H26N4O2/c1-3-23-17-9-5-4-8-16(17)21-18(23)10-11-20-19(25)15-7-6-12-22(13-15)14(2)24/h4-5,8-9,15H,3,6-7,10-13H2,1-2H3,(H,20,25)
• InChIKey: XWIWSJDYZWNIFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.78822
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.79712224
• LogD (pH = 7.4): 0.9616056
• Log P: 0.96420985
• Molar Refractivity: 96.4009 cm^3
• Polarizability: 38.347435 Å^3
• Polar Surface Area: 67.23 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: 1.61
• LOG S: -3.07
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5