2-{1-[4-(1H-imidazol-1-yl)benzoyl]piperidin-3-yl}-1H-1,3-benzodiazole

• ChemBase ID: 516037
• Molecular Formular: C22H21N5O
• Molecular Mass: 371.43504
• Monoisotopic Mass: 371.17461032
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(C(=O)c2ccc(n3cncc3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc2c([nH]1)cccc2)c1ccc(cc1)n1cncc1
• InChI: InChI=1S/C22H21N5O/c28-22(16-7-9-18(10-8-16)27-13-11-23-15-27)26-12-3-4-17(14-26)21-24-19-5-1-2-6-20(19)25-21/h1-2,5-11,13,15,17H,3-4,12,14H2,(H,24,25)
• InChIKey: OTSDALSYPPVKSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[4-(1H-imidazol-1-yl)benzoyl]piperidin-3-yl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-{1-[4-(imidazol-1-yl)benzoyl]piperidin-3-yl}-1H-1,3-benzodiazole
• Synonyms: 2-{1-[4-(1H-imidazol-1-yl)benzoyl]-3-piperidinyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.727529
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1954188
• LogD (pH = 7.4): 2.8335395
• Log P: 2.8693352
• Molar Refractivity: 117.8716 cm^3
• Polarizability: 42.659023 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.03
• LOG S: -3.64
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 3