2-[1-(2-methyl-1-benzofuran-5-carbonyl)piperidin-2-yl]-1H-1,3-benzodiazole

• ChemBase ID: 725006
• Molecular Formular: C22H21N3O2
• Molecular Mass: 359.42104
• Monoisotopic Mass: 359.16337693
• SMILES: c1(nc2c([nH]1)cccc2)C1N(C(=O)c2cc3cc(oc3cc2)C)CCCC1
• Canonical SMILES: Cc1oc2c(c1)cc(cc2)C(=O)N1CCCCC1c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H21N3O2/c1-14-12-16-13-15(9-10-20(16)27-14)22(26)25-11-5-4-8-19(25)21-23-17-6-2-3-7-18(17)24-21/h2-3,6-7,9-10,12-13,19H,4-5,8,11H2,1H3,(H,23,24)
• InChIKey: COTNJJLZURRGIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2-methyl-1-benzofuran-5-carbonyl)piperidin-2-yl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-[1-(2-methyl-1-benzofuran-5-carbonyl)piperidin-2-yl]-1H-1,3-benzodiazole
• Synonyms: 2-{1-[(2-methyl-1-benzofuran-5-yl)carbonyl]-2-piperidinyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.3904
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6690567
• LogD (pH = 7.4): 3.7745616
• Log P: 3.776143
• Molar Refractivity: 103.658 cm^3
• Polarizability: 41.72187 Å^3
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.21
• LOG S: -5.67
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 2