3-(1H-1,3-benzodiazol-1-yl)-1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one

• ChemBase ID: 691410
• Molecular Formular: C18H21N5O
• Molecular Mass: 323.39224
• Monoisotopic Mass: 323.17461032
• SMILES: n1cn(c2c1cccc2)CCC(=O)N1CC(c2[nH]ncc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ccn[nH]1)CCn1cnc2c1cccc2
• InChI: InChI=1S/C18H21N5O/c24-18(8-11-23-13-19-16-5-1-2-6-17(16)23)22-10-3-4-14(12-22)15-7-9-20-21-15/h1-2,5-7,9,13-14H,3-4,8,10-12H2,(H,20,21)
• InChIKey: AIKBDODGPCVTPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,3-benzodiazol-1-yl)-1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(1,3-benzodiazol-1-yl)-1-[3-(2H-pyrazol-3-yl)piperidin-1-yl]propan-1-one
• Synonyms: 1-{3-oxo-3-[3-(1H-pyrazol-5-yl)piperidin-1-yl]propyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.5488825
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.993273
• LogD (pH = 7.4): 1.2912493
• Log P: 1.297563
• Molar Refractivity: 92.5935 cm^3
• Polarizability: 36.257557 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: 1.92
• LOG S: -3.2
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4