4-(4-{[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]amino}benzoyl)piperazin-2-one

• ChemBase ID: 588868
• Molecular Formular: C20H21N5O2
• Molecular Mass: 363.41304
• Monoisotopic Mass: 363.16952494
• SMILES: c1(nc2c(n1C)cccc2)CNc1ccc(C(=O)N2CC(=O)NCC2)cc1
• Canonical SMILES: O=C1NCCN(C1)C(=O)c1ccc(cc1)NCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C20H21N5O2/c1-24-17-5-3-2-4-16(17)23-18(24)12-22-15-8-6-14(7-9-15)20(27)25-11-10-21-19(26)13-25/h2-9,22H,10-13H2,1H3,(H,21,26)
• InChIKey: MEUYZRFNENLQGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-{[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]amino}benzoyl)piperazin-2-one
• IUPAC Traditional name: 4-(4-{[(1-methyl-1,3-benzodiazol-2-yl)methyl]amino}benzoyl)piperazin-2-one
• Synonyms: 4-(4-{[(1-methyl-1H-benzimidazol-2-yl)methyl]amino}benzoyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.836032
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6799
• LogD (pH = 7.4): 0.7734364
• Log P: 0.774782
• Molar Refractivity: 103.7049 cm^3
• Polarizability: 39.65306 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.5
• LOG S: -3.17
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 4