N-(1-benzylpiperidin-3-yl)-2-cyclobutyl-5-(2-methoxyacetamido)-1-methyl-1H-1,3-benzodiazole-7-carboxamide

• ChemBase ID: 619613
• Molecular Formular: C28H35N5O3
• Molecular Mass: 489.6092
• Monoisotopic Mass: 489.27399001
• SMILES: n1(c(nc2c1c(C(=O)NC1CN(Cc3ccccc3)CCC1)cc(c2)NC(=O)COC)C1CCC1)C
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)NC1CCCN(C1)Cc1ccccc1)C)C1CCC1
• InChI: InChI=1S/C28H35N5O3/c1-32-26-23(28(35)30-21-12-7-13-33(17-21)16-19-8-4-3-5-9-19)14-22(29-25(34)18-36-2)15-24(26)31-27(32)20-10-6-11-20/h3-5,8-9,14-15,20-21H,6-7,10-13,16-18H2,1-2H3,(H,29,34)(H,30,35)
• InChIKey: OCONUISRZYSHGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzylpiperidin-3-yl)-2-cyclobutyl-5-(2-methoxyacetamido)-1-methyl-1H-1,3-benzodiazole-7-carboxamide
• IUPAC Traditional name: N-(1-benzylpiperidin-3-yl)-2-cyclobutyl-6-(2-methoxyacetamido)-3-methyl-1,3-benzodiazole-4-carboxamide
• Synonyms: N-(1-benzyl-3-piperidinyl)-2-cyclobutyl-5-[(methoxyacetyl)amino]-1-methyl-1H-benzimidazole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.372601
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.4817288
• LogD (pH = 7.4): 2.3836892
• Log P: 3.177197
• Molar Refractivity: 141.4405 cm^3
• Polarizability: 54.65352 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 4.14
• LOG S: -5.73
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 7