1-cyclopentanecarbonyl-N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]piperidine-4-carboxamide

• ChemBase ID: 843462
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: c1(nc2c(n1C)cccc2)CNC(=O)C1CCN(C(=O)C2CCCC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCCC1)NCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C21H28N4O2/c1-24-18-9-5-4-8-17(18)23-19(24)14-22-20(26)15-10-12-25(13-11-15)21(27)16-6-2-3-7-16/h4-5,8-9,15-16H,2-3,6-7,10-14H2,1H3,(H,22,26)
• InChIKey: PQKKVNUUJJTLSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentanecarbonyl-N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-cyclopentanecarbonyl-N-[(1-methyl-1,3-benzodiazol-2-yl)methyl]piperidine-4-carboxamide
• Synonyms: 1-(cyclopentylcarbonyl)-N-[(1-methyl-1H-benzimidazol-2-yl)methyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.760874
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7890055
• LogD (pH = 7.4): 1.8820771
• Log P: 1.8834152
• Molar Refractivity: 103.7081 cm^3
• Polarizability: 41.301624 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.36
• LOG S: -3.9
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4