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

• ChemBase ID: 633589
• Molecular Formular: C18H21N5O
• Molecular Mass: 323.39224
• Monoisotopic Mass: 323.17461032
• SMILES: n1cn(c2c1cccc2)CCC(=O)N1CC(c2ncc[nH]2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ncc[nH]1)CCn1cnc2c1cccc2
• InChI: InChI=1S/C18H21N5O/c24-17(7-11-23-13-21-15-5-1-2-6-16(15)23)22-10-3-4-14(12-22)18-19-8-9-20-18/h1-2,5-6,8-9,13-14H,3-4,7,10-12H2,(H,19,20)
• InChIKey: KXZAZEKCJAAEFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.868152
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.20863836
• LogD (pH = 7.4): 1.2197521
• Log P: 1.26879
• Molar Refractivity: 91.3025 cm^3
• Polarizability: 36.264484 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.21
• LOG S: -2.59
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4