2-[1-(3,6,7-trimethyl-1-benzofuran-2-carbonyl)piperidin-4-yl]-1H-1,3-benzodiazole

• ChemBase ID: 849809
• Molecular Formular: C24H25N3O2
• Molecular Mass: 387.4742
• Monoisotopic Mass: 387.19467706
• SMILES: c1(oc2c(c1C)ccc(c2C)C)C(=O)N1CCC(c2nc3c([nH]2)cccc3)CC1
• Canonical SMILES: O=C(c1oc2c(c1C)ccc(c2C)C)N1CCC(CC1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C24H25N3O2/c1-14-8-9-18-16(3)22(29-21(18)15(14)2)24(28)27-12-10-17(11-13-27)23-25-19-6-4-5-7-20(19)26-23/h4-9,17H,10-13H2,1-3H3,(H,25,26)
• InChIKey: QWGNARRRNOCFEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(3,6,7-trimethyl-1-benzofuran-2-carbonyl)piperidin-4-yl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-[1-(3,6,7-trimethyl-1-benzofuran-2-carbonyl)piperidin-4-yl]-1H-1,3-benzodiazole
• Synonyms: 2-{1-[(3,6,7-trimethyl-1-benzofuran-2-yl)carbonyl]-4-piperidinyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.75532
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.361475
• LogD (pH = 7.4): 4.5662055
• Log P: 4.569652
• Molar Refractivity: 113.9194 cm^3
• Polarizability: 45.26387 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: 4.41
• LOG S: -7.1
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 2