2-(5-chloro-1H-1,3-benzodiazol-2-yl)-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethan-1-one

• ChemBase ID: 738672
• Molecular Formular: C19H20ClN5O
• Molecular Mass: 369.848
• Monoisotopic Mass: 369.13563797
• SMILES: c1(nc2c([nH]1)ccc(c2)Cl)CC(=O)N1CCN(Cc2ncccc2)CC1
• Canonical SMILES: Clc1ccc2c(c1)nc([nH]2)CC(=O)N1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C19H20ClN5O/c20-14-4-5-16-17(11-14)23-18(22-16)12-19(26)25-9-7-24(8-10-25)13-15-3-1-2-6-21-15/h1-6,11H,7-10,12-13H2,(H,22,23)
• InChIKey: WVMMQCMNXYWNTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-chloro-1H-1,3-benzodiazol-2-yl)-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(5-chloro-1H-1,3-benzodiazol-2-yl)-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone
• Synonyms: 5-chloro-2-{2-oxo-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.523966
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4603044
• LogD (pH = 7.4): 1.9447551
• Log P: 1.9546435
• Molar Refractivity: 100.1573 cm^3
• Polarizability: 40.097862 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.55
• LOG S: -1.92
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 4