N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-2-[1-(3-methylbut-2-en-1-yl)-3-oxopiperazin-2-yl]acetamide

• ChemBase ID: 399231
• Molecular Formular: C20H28N6O2
• Molecular Mass: 384.47532
• Monoisotopic Mass: 384.22737417
• SMILES: n1nc2c(n1CCCNC(=O)CC1C(=O)NCCN1CC=C(C)C)cccc2
• Canonical SMILES: O=C(CC1N(CCNC1=O)CC=C(C)C)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C20H28N6O2/c1-15(2)8-12-25-13-10-22-20(28)18(25)14-19(27)21-9-5-11-26-17-7-4-3-6-16(17)23-24-26/h3-4,6-8,18H,5,9-14H2,1-2H3,(H,21,27)(H,22,28)
• InChIKey: DWPVWPXWGUXOCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-2-[1-(3-methylbut-2-en-1-yl)-3-oxopiperazin-2-yl]acetamide
• IUPAC Traditional name: N-[3-(1,2,3-benzotriazol-1-yl)propyl]-2-[1-(3-methylbut-2-en-1-yl)-3-oxopiperazin-2-yl]acetamide
• Synonyms: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-2-[1-(3-methyl-2-buten-1-yl)-3-oxo-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.308529
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.14962986
• LogD (pH = 7.4): 0.8748873
• Log P: 0.93168616
• Molar Refractivity: 119.3595 cm^3
• Polarizability: 42.52334 Å^3
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.56
• LOG S: -2.52
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 8