6-chloro-2-{[2-(1-ethylpiperidin-3-yl)-1H-imidazol-1-yl]methyl}-1H-1,3-benzodiazole

• ChemBase ID: 819672
• Molecular Formular: C18H22ClN5
• Molecular Mass: 343.85378
• Monoisotopic Mass: 343.15637341
• SMILES: c1(n(Cc2nc3c([nH]2)cc(cc3)Cl)ccn1)C1CN(CCC1)CC
• Canonical SMILES: CCN1CCCC(C1)c1nccn1Cc1nc2c([nH]1)cc(cc2)Cl
• InChI: InChI=1S/C18H22ClN5/c1-2-23-8-3-4-13(11-23)18-20-7-9-24(18)12-17-21-15-6-5-14(19)10-16(15)22-17/h5-7,9-10,13H,2-4,8,11-12H2,1H3,(H,21,22)
• InChIKey: KPSMQJYUTNMHPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-{[2-(1-ethylpiperidin-3-yl)-1H-imidazol-1-yl]methyl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-chloro-2-{[2-(1-ethylpiperidin-3-yl)imidazol-1-yl]methyl}-3H-1,3-benzodiazole
• Synonyms: 6-chloro-2-{[2-(1-ethylpiperidin-3-yl)-1H-imidazol-1-yl]methyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.687488
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.87585783
• LogD (pH = 7.4): 1.316219
• Log P: 2.8888001
• Molar Refractivity: 96.326 cm^3
• Polarizability: 38.28862 Å^3
• Polar Surface Area: 49.74 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: 2.93
• LOG S: -3.2
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 4