N-[3-(1H-1,3-benzodiazol-2-yl)propyl]-1-ethyl-6-oxopiperidine-3-carboxamide

• ChemBase ID: 449635
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: n1c([nH]c2c1cccc2)CCCNC(=O)C1CN(C(=O)CC1)CC
• Canonical SMILES: CCN1CC(CCC1=O)C(=O)NCCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H24N4O2/c1-2-22-12-13(9-10-17(22)23)18(24)19-11-5-8-16-20-14-6-3-4-7-15(14)21-16/h3-4,6-7,13H,2,5,8-12H2,1H3,(H,19,24)(H,20,21)
• InChIKey: CZFDLNFYTIQVHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-1,3-benzodiazol-2-yl)propyl]-1-ethyl-6-oxopiperidine-3-carboxamide
• IUPAC Traditional name: N-[3-(1H-1,3-benzodiazol-2-yl)propyl]-1-ethyl-6-oxopiperidine-3-carboxamide
• Synonyms: N-[3-(1H-benzimidazol-2-yl)propyl]-1-ethyl-6-oxo-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.834318
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.61282074
• LogD (pH = 7.4): 0.84631115
• Log P: 0.8504005
• Molar Refractivity: 91.6135 cm^3
• Polarizability: 36.58627 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.93
• LOG S: -2.39
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 6