N-ethyl-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-4-(piperidin-3-yl)benzamide

• ChemBase ID: 573020
• Molecular Formular: C24H30N4O
• Molecular Mass: 390.5212
• Monoisotopic Mass: 390.2419616
• SMILES: n1c([nH]c2c1cc(cc2)C)CCN(C(=O)c1ccc(cc1)C1CNCCC1)CC
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)C1CCCNC1)CCc1nc2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C24H30N4O/c1-3-28(14-12-23-26-21-11-6-17(2)15-22(21)27-23)24(29)19-9-7-18(8-10-19)20-5-4-13-25-16-20/h6-11,15,20,25H,3-5,12-14,16H2,1-2H3,(H,26,27)
• InChIKey: WNPAZGSVAVJHGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-4-(piperidin-3-yl)benzamide
• IUPAC Traditional name: N-ethyl-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-4-(piperidin-3-yl)benzamide
• Synonyms: N-ethyl-N-[2-(5-methyl-1H-benzimidazol-2-yl)ethyl]-4-piperidin-3-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.079489
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.012931249
• LogD (pH = 7.4): 1.129086
• Log P: 3.6453967
• Molar Refractivity: 117.6131 cm^3
• Polarizability: 46.163887 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: 3.35
• LOG S: -4.91
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6