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

• ChemBase ID: 495425
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: n1cn(c2c1cccc2)CCC(=O)N1CCC(CC1)OCc1cnccc1
• Canonical SMILES: O=C(N1CCC(CC1)OCc1cccnc1)CCn1cnc2c1cccc2
• InChI: InChI=1S/C21H24N4O2/c26-21(9-13-25-16-23-19-5-1-2-6-20(19)25)24-11-7-18(8-12-24)27-15-17-4-3-10-22-14-17/h1-6,10,14,16,18H,7-9,11-13,15H2
• InChIKey: ZGOQLXPJOHGNNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.94229287
• LogD (pH = 7.4): 1.2994357
• Log P: 1.3065724
• Molar Refractivity: 103.196 cm^3
• Polarizability: 41.083744 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.0
• LOG S: -2.27
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 6