N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase ID: 325478
• Molecular Formular: C24H30N6O3
• Molecular Mass: 450.5334
• Monoisotopic Mass: 450.23793885
• SMILES: n1nc2c(n1CCCNC(=O)CC1N(Cc3cc(c(cc3)OC)C)CCNC1=O)cccc2
• Canonical SMILES: COc1ccc(cc1C)CN1CCNC(=O)C1CC(=O)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C24H30N6O3/c1-17-14-18(8-9-22(17)33-2)16-29-13-11-26-24(32)21(29)15-23(31)25-10-5-12-30-20-7-4-3-6-19(20)27-28-30/h3-4,6-9,14,21H,5,10-13,15-16H2,1-2H3,(H,25,31)(H,26,32)
• InChIKey: OBAZXKVAUBVVBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC Traditional name: N-[3-(1,2,3-benzotriazol-1-yl)propyl]-2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• Synonyms: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-2-[1-(4-methoxy-3-methylbenzyl)-3-oxo-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.9551115
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.78273
• LogD (pH = 7.4): 1.6170496
• Log P: 1.6506634
• Molar Refractivity: 136.3583 cm^3
• Polarizability: 49.273483 Å^3
• Polar Surface Area: 101.38 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.94
• LOG S: -2.98
• Polar Surface Area: 101.38 Å^2
• Rotatable Bonds: 8