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

• ChemBase ID: 787609
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: n1c([nH]c2c1c(ccc2)C)CNC(=O)C1CCN(C(=O)C2CCCC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCCC1)NCc1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C21H28N4O2/c1-14-5-4-8-17-19(14)24-18(23-17)13-22-20(26)15-9-11-25(12-10-15)21(27)16-6-2-3-7-16/h4-5,8,15-16H,2-3,6-7,9-13H2,1H3,(H,22,26)(H,23,24)
• InChIKey: TVYMIELFDOZXPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.981304
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9417844
• LogD (pH = 7.4): 2.1692157
• Log P: 2.1731606
• Molar Refractivity: 103.8526 cm^3
• Polarizability: 41.30464 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.29
• LOG S: -3.84
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 4