2-(1H-1,3-benzodiazol-1-yl)-1-[4-(3-methoxybenzoyl)piperazin-1-yl]ethan-1-one

• ChemBase ID: 862177
• Molecular Formular: C21H22N4O3
• Molecular Mass: 378.42438
• Monoisotopic Mass: 378.16919058
• SMILES: n1(cnc2c1cccc2)CC(=O)N1CCN(C(=O)c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN(CC1)C(=O)Cn1cnc2c1cccc2
• InChI: InChI=1S/C21H22N4O3/c1-28-17-6-4-5-16(13-17)21(27)24-11-9-23(10-12-24)20(26)14-25-15-22-18-7-2-3-8-19(18)25/h2-8,13,15H,9-12,14H2,1H3
• InChIKey: QVZQVLPZBIKCFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazol-1-yl)-1-[4-(3-methoxybenzoyl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(1,3-benzodiazol-1-yl)-1-[4-(3-methoxybenzoyl)piperazin-1-yl]ethanone
• Synonyms: 1-{2-[4-(3-methoxybenzoyl)-1-piperazinyl]-2-oxoethyl}-1H-benzimidazole

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0
• Log P: 1.66
• LOG S: -3.38
• Polar Surface Area: 67.67 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0967057
• LogD (pH = 7.4): 1.3666764
• Log P: 1.37209
• Molar Refractivity: 105.0204 cm^3
• Polarizability: 41.113735 Å^3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 4