3-(1H-1,3-benzodiazol-2-yl)-1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]propan-1-one

• ChemBase ID: 653005
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: n1c([nH]c2c1cccc2)CCC(=O)N1CCC(CC1)OCc1cnccc1
• Canonical SMILES: O=C(N1CCC(CC1)OCc1cccnc1)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H24N4O2/c26-21(8-7-20-23-18-5-1-2-6-19(18)24-20)25-12-9-17(10-13-25)27-15-16-4-3-11-22-14-16/h1-6,11,14,17H,7-10,12-13,15H2,(H,23,24)
• InChIKey: QBBJQDMUNZFVKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,3-benzodiazol-2-yl)-1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(1H-1,3-benzodiazol-2-yl)-1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]propan-1-one
• Synonyms: 2-{3-oxo-3-[4-(3-pyridinylmethoxy)-1-piperidinyl]propyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.824257
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.021984
• LogD (pH = 7.4): 1.3110008
• Log P: 1.3158277
• Molar Refractivity: 102.8493 cm^3
• Polarizability: 41.083473 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.05
• LOG S: -2.31
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 6