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

• ChemBase ID: 568948
• Molecular Formular: C23H23N5O
• Molecular Mass: 385.46162
• Monoisotopic Mass: 385.19026038
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(C(=O)Cn2c(ncc2)c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc2c([nH]1)cccc2)Cn1ccnc1c1ccccc1
• InChI: InChI=1S/C23H23N5O/c29-21(16-28-14-12-24-23(28)17-7-2-1-3-8-17)27-13-6-9-18(15-27)22-25-19-10-4-5-11-20(19)26-22/h1-5,7-8,10-12,14,18H,6,9,13,15-16H2,(H,25,26)
• InChIKey: HPBORGSWJDTSRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-(2-phenyl-1H-imidazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-(2-phenylimidazol-1-yl)ethanone
• Synonyms: 2-{1-[(2-phenyl-1H-imidazol-1-yl)acetyl]-3-piperidinyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.727531
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2956107
• LogD (pH = 7.4): 3.0346167
• Log P: 3.0565474
• Molar Refractivity: 121.7047 cm^3
• Polarizability: 44.720737 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: 2.99
• LOG S: -4.56
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4