N-{[1-(piperidin-1-yl)cyclopentyl]methyl}-1H-1,3-benzodiazole-2-carboxamide

• ChemBase ID: 721398
• Molecular Formular: C19H26N4O
• Molecular Mass: 326.43594
• Monoisotopic Mass: 326.21066147
• SMILES: c1(nc2c([nH]1)cccc2)C(=O)NCC1(N2CCCCC2)CCCC1
• Canonical SMILES: O=C(c1nc2c([nH]1)cccc2)NCC1(CCCC1)N1CCCCC1
• InChI: InChI=1S/C19H26N4O/c24-18(17-21-15-8-2-3-9-16(15)22-17)20-14-19(10-4-5-11-19)23-12-6-1-7-13-23/h2-3,8-9H,1,4-7,10-14H2,(H,20,24)(H,21,22)
• InChIKey: GESXMVYWDMPZDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(piperidin-1-yl)cyclopentyl]methyl}-1H-1,3-benzodiazole-2-carboxamide
• IUPAC Traditional name: N-{[1-(piperidin-1-yl)cyclopentyl]methyl}-1H-1,3-benzodiazole-2-carboxamide
• Synonyms: N-[(1-piperidin-1-ylcyclopentyl)methyl]-1H-benzimidazole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.528029
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.38380033
• LogD (pH = 7.4): 1.1465479
• Log P: 2.1283047
• Molar Refractivity: 94.8847 cm^3
• Polarizability: 37.82868 Å^3
• Polar Surface Area: 61.02 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: 3.56
• LOG S: -4.62
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4