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

• ChemBase ID: 682682
• Molecular Formular: C24H23N3O
• Molecular Mass: 369.45892
• Monoisotopic Mass: 369.18411237
• SMILES: n1c([nH]c2c1cccc2)CN1CC(C(=O)c2c3c(ccc2)cccc3)CCC1
• Canonical SMILES: O=C(c1cccc2c1cccc2)C1CCCN(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C24H23N3O/c28-24(20-11-5-8-17-7-1-2-10-19(17)20)18-9-6-14-27(15-18)16-23-25-21-12-3-4-13-22(21)26-23/h1-5,7-8,10-13,18H,6,9,14-16H2,(H,25,26)
• InChIKey: UCWIRCHDOWPFQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.48043
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7267902
• LogD (pH = 7.4): 4.096918
• Log P: 4.246801
• Molar Refractivity: 111.3334 cm^3
• Polarizability: 45.63173 Å^3
• Polar Surface Area: 48.99 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: 4.73
• LOG S: -4.48
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 4