2-{[3-(6-methoxynaphthalene-2-carbonyl)piperidin-1-yl]methyl}-1H-1,3-benzodiazole

• ChemBase ID: 641702
• Molecular Formular: C25H25N3O2
• Molecular Mass: 399.4849
• Monoisotopic Mass: 399.19467706
• SMILES: n1c([nH]c2c1cccc2)CN1CC(C(=O)c2cc3c(cc(cc3)OC)cc2)CCC1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C(=O)C1CCCN(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C25H25N3O2/c1-30-21-11-10-17-13-19(9-8-18(17)14-21)25(29)20-5-4-12-28(15-20)16-24-26-22-6-2-3-7-23(22)27-24/h2-3,6-11,13-14,20H,4-5,12,15-16H2,1H3,(H,26,27)
• InChIKey: FGGJBOYDIFAKAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(6-methoxynaphthalene-2-carbonyl)piperidin-1-yl]methyl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-{[3-(6-methoxynaphthalene-2-carbonyl)piperidin-1-yl]methyl}-1H-1,3-benzodiazole
• Synonyms: [1-(1H-benzimidazol-2-ylmethyl)-3-piperidinyl](6-methoxy-2-naphthyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.480429
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6868207
• LogD (pH = 7.4): 3.971681
• Log P: 4.08913
• Molar Refractivity: 117.7966 cm^3
• Polarizability: 48.0934 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.88
• LOG S: -4.57
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 4