3-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-4,5,6,7-tetrahydro-1,2-benzoxazole

• ChemBase ID: 631223
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: c1(noc2c1CCCC2)C(=O)N1CC(c2nc3c([nH]2)cccc3C)CCC1
• Canonical SMILES: O=C(c1noc2c1CCCC2)N1CCCC(C1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C21H24N4O2/c1-13-6-4-9-16-18(13)23-20(22-16)14-7-5-11-25(12-14)21(26)19-15-8-2-3-10-17(15)27-24-19/h4,6,9,14H,2-3,5,7-8,10-12H2,1H3,(H,22,23)
• InChIKey: WRHHCUWJGAFBBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
• IUPAC Traditional name: 3-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
• Synonyms: 3-{[3-(4-methyl-1H-benzimidazol-2-yl)-1-piperidinyl]carbonyl}-4,5,6,7-tetrahydro-1,2-benzisoxazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.237623
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2446063
• LogD (pH = 7.4): 3.57953
• Log P: 3.5863357
• Molar Refractivity: 103.5481 cm^3
• Polarizability: 39.784187 Å^3
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.28
• LOG S: -3.8
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 2