2-(1H-1,3-benzodiazol-1-yl)-1-[4-(5-chloropyridin-2-yl)piperazin-1-yl]propan-1-one

• ChemBase ID: 696573
• Molecular Formular: C19H20ClN5O
• Molecular Mass: 369.848
• Monoisotopic Mass: 369.13563797
• SMILES: n1(cnc2c1cccc2)C(C(=O)N1CCN(c2ncc(cc2)Cl)CC1)C
• Canonical SMILES: Clc1ccc(nc1)N1CCN(CC1)C(=O)C(n1cnc2c1cccc2)C
• InChI: InChI=1S/C19H20ClN5O/c1-14(25-13-22-16-4-2-3-5-17(16)25)19(26)24-10-8-23(9-11-24)18-7-6-15(20)12-21-18/h2-7,12-14H,8-11H2,1H3
• InChIKey: PRVYXDRJMTVDNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazol-1-yl)-1-[4-(5-chloropyridin-2-yl)piperazin-1-yl]propan-1-one
• IUPAC Traditional name: 2-(1,3-benzodiazol-1-yl)-1-[4-(5-chloropyridin-2-yl)piperazin-1-yl]propan-1-one
• Synonyms: 1-{2-[4-(5-chloro-2-pyridinyl)-1-piperazinyl]-1-methyl-2-oxoethyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5924249
• LogD (pH = 7.4): 2.8838809
• Log P: 2.8894067
• Molar Refractivity: 101.5693 cm^3
• Polarizability: 39.714996 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.7
• LOG S: -4.2
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 3