1-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-3-(1H-1,2,3-benzotriazol-1-yl)propan-1-one

• ChemBase ID: 397781
• Molecular Formular: C21H22N6O
• Molecular Mass: 374.43898
• Monoisotopic Mass: 374.18550935
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(C(=O)CCn2nnc3c2cccc3)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc2c([nH]1)cccc2)CCn1nnc2c1cccc2
• InChI: InChI=1S/C21H22N6O/c28-20(11-13-27-19-10-4-3-9-18(19)24-25-27)26-12-5-6-15(14-26)21-22-16-7-1-2-8-17(16)23-21/h1-4,7-10,15H,5-6,11-14H2,(H,22,23)
• InChIKey: RAUOYKQOTNJLSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-3-(1H-1,2,3-benzotriazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-3-(1,2,3-benzotriazol-1-yl)propan-1-one
• Synonyms: 1-{3-[3-(1H-benzimidazol-2-yl)-1-piperidinyl]-3-oxopropyl}-1H-1,2,3-benzotriazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.7275305
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4167125
• LogD (pH = 7.4): 2.6120493
• Log P: 2.6152964
• Molar Refractivity: 116.6671 cm^3
• Polarizability: 42.911236 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.91
• LOG S: -5.53
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 4