1-cyclopentyl-N-[2-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase ID: 793550
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: N1(CC(C(=O)NCCc2nc3c([nH]2)ccc(c3C)C)CCC1=O)C1CCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCC1)NCCc1nc2c([nH]1)ccc(c2C)C
• InChI: InChI=1S/C22H30N4O2/c1-14-7-9-18-21(15(14)2)25-19(24-18)11-12-23-22(28)16-8-10-20(27)26(13-16)17-5-3-4-6-17/h7,9,16-17H,3-6,8,10-13H2,1-2H3,(H,23,28)(H,24,25)
• InChIKey: MJIMBVXEUVNXTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentyl-N-[2-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC Traditional name: 1-cyclopentyl-N-[2-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)ethyl]-6-oxopiperidine-3-carboxamide
• Synonyms: 1-cyclopentyl-N-[2-(4,5-dimethyl-1H-benzimidazol-2-yl)ethyl]-6-oxo-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Log P: 2.586476
• Molar Refractivity: 108.6055 cm^3
• Polarizability: 43.068363 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 12.581554
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.940521
• LogD (pH = 7.4): 2.5654557

供应商提供(Chembridge)

• Log P: 2.57
• LOG S: -4.18
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 2