2-[4-(1-benzyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-1H-1,3-benzodiazole

• ChemBase ID: 455714
• Molecular Formular: C23H23N5O
• Molecular Mass: 385.46162
• Monoisotopic Mass: 385.19026038
• SMILES: c1(nc2c([nH]1)cccc2)C(=O)N1CCC(c2n(ccn2)Cc2ccccc2)CC1
• Canonical SMILES: O=C(c1nc2c([nH]1)cccc2)N1CCC(CC1)c1nccn1Cc1ccccc1
• InChI: InChI=1S/C23H23N5O/c29-23(21-25-19-8-4-5-9-20(19)26-21)27-13-10-18(11-14-27)22-24-12-15-28(22)16-17-6-2-1-3-7-17/h1-9,12,15,18H,10-11,13-14,16H2,(H,25,26)
• InChIKey: YKTYFGFLHJGILT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.789
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4958324
• LogD (pH = 7.4): 3.1140897
• Log P: 3.1574874
• Molar Refractivity: 112.0185 cm^3
• Polarizability: 43.744556 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: 2.66
• LOG S: -4.28
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4