N-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-1-(propan-2-yl)piperidine-4-carboxamide

• ChemBase ID: 702268
• Molecular Formular: C19H28N4O
• Molecular Mass: 328.45182
• Monoisotopic Mass: 328.22631154
• SMILES: n1c([nH]c2c1cc(cc2)C)C(NC(=O)C1CCN(CC1)C(C)C)C
• Canonical SMILES: O=C(C1CCN(CC1)C(C)C)NC(c1nc2c([nH]1)ccc(c2)C)C
• InChI: InChI=1S/C19H28N4O/c1-12(2)23-9-7-15(8-10-23)19(24)20-14(4)18-21-16-6-5-13(3)11-17(16)22-18/h5-6,11-12,14-15H,7-10H2,1-4H3,(H,20,24)(H,21,22)
• InChIKey: ZDXWKOJCSAMBRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-1-(propan-2-yl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-isopropyl-N-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]piperidine-4-carboxamide
• Synonyms: 1-isopropyl-N-[1-(5-methyl-1H-benzimidazol-2-yl)ethyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.670651
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9992679
• LogD (pH = 7.4): 0.55731857
• Log P: 2.61948
• Molar Refractivity: 96.6415 cm^3
• Polarizability: 38.689182 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: 2.62
• LOG S: -3.83
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4