4-(2-{[(3-methylphenyl)methyl]amino}-1-propyl-1H-1,3-benzodiazole-5-carbonyl)piperazin-2-one

• ChemBase ID: 567958
• Molecular Formular: C23H27N5O2
• Molecular Mass: 405.49278
• Monoisotopic Mass: 405.21647513
• SMILES: c1(nc2c(n1CCC)ccc(C(=O)N1CC(=O)NCC1)c2)NCc1cc(ccc1)C
• Canonical SMILES: CCCn1c(NCc2cccc(c2)C)nc2c1ccc(c2)C(=O)N1CCNC(=O)C1
• InChI: InChI=1S/C23H27N5O2/c1-3-10-28-20-8-7-18(22(30)27-11-9-24-21(29)15-27)13-19(20)26-23(28)25-14-17-6-4-5-16(2)12-17/h4-8,12-13H,3,9-11,14-15H2,1-2H3,(H,24,29)(H,25,26)
• InChIKey: OUMYKLPRWBRJHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{[(3-methylphenyl)methyl]amino}-1-propyl-1H-1,3-benzodiazole-5-carbonyl)piperazin-2-one
• IUPAC Traditional name: 4-(2-{[(3-methylphenyl)methyl]amino}-1-propyl-1,3-benzodiazole-5-carbonyl)piperazin-2-one
• Synonyms: 4-({2-[(3-methylbenzyl)amino]-1-propyl-1H-benzimidazol-5-yl}carbonyl)piperazin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.593997
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2456863
• LogD (pH = 7.4): 2.7643385
• Log P: 2.7786174
• Molar Refractivity: 118.165 cm^3
• Polarizability: 45.09864 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.91
• LOG S: -3.87
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 6