N-[2-(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)ethyl]-1-(propan-2-yl)piperidine-4-carboxamide

• ChemBase ID: 485372
• Molecular Formular: C20H30N4O
• Molecular Mass: 342.4784
• Monoisotopic Mass: 342.2419616
• SMILES: n1c([nH]c2c1ccc(c2C)C)CCNC(=O)C1CCN(CC1)C(C)C
• Canonical SMILES: O=C(C1CCN(CC1)C(C)C)NCCc1nc2c([nH]1)c(C)c(cc2)C
• InChI: InChI=1S/C20H30N4O/c1-13(2)24-11-8-16(9-12-24)20(25)21-10-7-18-22-17-6-5-14(3)15(4)19(17)23-18/h5-6,13,16H,7-12H2,1-4H3,(H,21,25)(H,22,23)
• InChIKey: OEBZTEBSOKGGDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)ethyl]-1-(propan-2-yl)piperidine-4-carboxamide
• IUPAC Traditional name: N-[2-(4,5-dimethyl-3H-1,3-benzodiazol-2-yl)ethyl]-1-isopropylpiperidine-4-carboxamide
• Synonyms: N-[2-(6,7-dimethyl-1H-benzimidazol-2-yl)ethyl]-1-isopropylpiperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.397101
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2452799
• LogD (pH = 7.4): 0.7203092
• Log P: 2.8011498
• Molar Refractivity: 101.8882 cm^3
• Polarizability: 40.455772 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.06
• LOG S: -3.45
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5