4-[2-(2-methoxyethyl)piperidine-1-carbonyl]-2-methyl-1H-1,3-benzodiazole

• ChemBase ID: 428795
• Molecular Formular: C17H23N3O2
• Molecular Mass: 301.38342
• Monoisotopic Mass: 301.17902699
• SMILES: C(=O)(c1c2nc([nH]c2ccc1)C)N1C(CCOC)CCCC1
• Canonical SMILES: COCCC1CCCCN1C(=O)c1cccc2c1nc([nH]2)C
• InChI: InChI=1S/C17H23N3O2/c1-12-18-15-8-5-7-14(16(15)19-12)17(21)20-10-4-3-6-13(20)9-11-22-2/h5,7-8,13H,3-4,6,9-11H2,1-2H3,(H,18,19)
• InChIKey: VSIDWQHJXNZSFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(2-methoxyethyl)piperidine-1-carbonyl]-2-methyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 4-[2-(2-methoxyethyl)piperidine-1-carbonyl]-2-methyl-1H-1,3-benzodiazole
• Synonyms: 4-{[2-(2-methoxyethyl)piperidin-1-yl]carbonyl}-2-methyl-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.506539
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.409393
• LogD (pH = 7.4): 1.6005079
• Log P: 1.6036786
• Molar Refractivity: 86.0021 cm^3
• Polarizability: 33.940426 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.75
• LOG S: -2.04
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 4