5-{[3-(naphthalene-1-carbonyl)piperidin-1-yl]methyl}-2,1,3-benzoxadiazole

• ChemBase ID: 845931
• Molecular Formular: C23H21N3O2
• Molecular Mass: 371.43174
• Monoisotopic Mass: 371.16337693
• SMILES: c12c(non1)ccc(c2)CN1CC(C(=O)c2c3c(ccc2)cccc3)CCC1
• Canonical SMILES: O=C(c1cccc2c1cccc2)C1CCCN(C1)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C23H21N3O2/c27-23(20-9-3-6-17-5-1-2-8-19(17)20)18-7-4-12-26(15-18)14-16-10-11-21-22(13-16)25-28-24-21/h1-3,5-6,8-11,13,18H,4,7,12,14-15H2
• InChIKey: HHHOJEMYGPTUSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[3-(naphthalene-1-carbonyl)piperidin-1-yl]methyl}-2,1,3-benzoxadiazole
• IUPAC Traditional name: 5-{[3-(naphthalene-1-carbonyl)piperidin-1-yl]methyl}-2,1,3-benzoxadiazole
• Synonyms: [1-(2,1,3-benzoxadiazol-5-ylmethyl)-3-piperidinyl](1-naphthyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.28117
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6706501
• LogD (pH = 7.4): 3.4430118
• Log P: 4.237399
• Molar Refractivity: 109.1727 cm^3
• Polarizability: 43.871834 Å^3
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.92
• LOG S: -3.13
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 4