N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-N-ethyl-3-(piperidin-3-yl)benzamide

• ChemBase ID: 380779
• Molecular Formular: C23H28N4O
• Molecular Mass: 376.49462
• Monoisotopic Mass: 376.22631154
• SMILES: n1c([nH]c2c1cccc2)CCN(C(=O)c1cc(C2CNCCC2)ccc1)CC
• Canonical SMILES: CCN(C(=O)c1cccc(c1)C1CCCNC1)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C23H28N4O/c1-2-27(14-12-22-25-20-10-3-4-11-21(20)26-22)23(28)18-8-5-7-17(15-18)19-9-6-13-24-16-19/h3-5,7-8,10-11,15,19,24H,2,6,9,12-14,16H2,1H3,(H,25,26)
• InChIKey: JYAAUWAQRRRLFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-N-ethyl-3-(piperidin-3-yl)benzamide
• IUPAC Traditional name: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-N-ethyl-3-(piperidin-3-yl)benzamide
• Synonyms: N-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethyl-3-piperidin-3-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.8116255
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.31071398
• LogD (pH = 7.4): 0.655365
• Log P: 3.0398462
• Molar Refractivity: 112.5719 cm^3
• Polarizability: 44.399776 Å^3
• Polar Surface Area: 61.02 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: 2.89
• LOG S: -4.41
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6