5-[3-(naphthalene-1-carbonyl)piperidine-1-carbonyl]-1H-1,3-benzodiazole

• ChemBase ID: 561492
• Molecular Formular: C24H21N3O2
• Molecular Mass: 383.44244
• Monoisotopic Mass: 383.16337693
• SMILES: N1(C(=O)c2cc3nc[nH]c3cc2)CC(C(=O)c2c3c(ccc2)cccc3)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)nc[nH]2)N1CCCC(C1)C(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C24H21N3O2/c28-23(20-9-3-6-16-5-1-2-8-19(16)20)18-7-4-12-27(14-18)24(29)17-10-11-21-22(13-17)26-15-25-21/h1-3,5-6,8-11,13,15,18H,4,7,12,14H2,(H,25,26)
• InChIKey: JPWLCFHGCQERKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(naphthalene-1-carbonyl)piperidine-1-carbonyl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-[3-(naphthalene-1-carbonyl)piperidine-1-carbonyl]-1H-1,3-benzodiazole
• Synonyms: [1-(1H-benzimidazol-5-ylcarbonyl)-3-piperidinyl](1-naphthyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.748718
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4353075
• LogD (pH = 7.4): 3.528837
• Log P: 3.5302303
• Molar Refractivity: 112.3355 cm^3
• Polarizability: 45.009052 Å^3
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.88
• LOG S: -5.24
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 3