2-{[1-(oxane-4-carbonyl)piperidin-3-yl]methyl}-1H-1,3-benzodiazole

• ChemBase ID: 735414
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: n1c([nH]c2c1cccc2)CC1CN(C(=O)C2CCOCC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Cc1nc2c([nH]1)cccc2)C1CCOCC1
• InChI: InChI=1S/C19H25N3O2/c23-19(15-7-10-24-11-8-15)22-9-3-4-14(13-22)12-18-20-16-5-1-2-6-17(16)21-18/h1-2,5-6,14-15H,3-4,7-13H2,(H,20,21)
• InChIKey: FNXLQQKDUWIISL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1-(oxane-4-carbonyl)piperidin-3-yl]methyl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-{[1-(oxane-4-carbonyl)piperidin-3-yl]methyl}-1H-1,3-benzodiazole
• Synonyms: 2-{[1-(tetrahydro-2H-pyran-4-ylcarbonyl)-3-piperidinyl]methyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.827973
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5485342
• LogD (pH = 7.4): 1.7796164
• Log P: 1.7836499
• Molar Refractivity: 92.6555 cm^3
• Polarizability: 37.186882 Å^3
• Polar Surface Area: 58.22 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: 1.94
• LOG S: -3.24
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 3