N-(1-methyl-1H-1,2,3-triazol-4-yl)-3-({2-[(methylcarbamoyl)methyl]-3-oxopiperazin-1-yl}methyl)benzamide

• ChemBase ID: 708702
• Molecular Formular: C18H23N7O3
• Molecular Mass: 385.42032
• Monoisotopic Mass: 385.18623763
• SMILES: c1(nnn(c1)C)NC(=O)c1cc(CN2C(C(=O)NCC2)CC(=O)NC)ccc1
• Canonical SMILES: CNC(=O)CC1C(=O)NCCN1Cc1cccc(c1)C(=O)Nc1nnn(c1)C
• InChI: InChI=1S/C18H23N7O3/c1-19-16(26)9-14-18(28)20-6-7-25(14)10-12-4-3-5-13(8-12)17(27)21-15-11-24(2)23-22-15/h3-5,8,11,14H,6-7,9-10H2,1-2H3,(H,19,26)(H,20,28)(H,21,27)
• InChIKey: LWNHSHIQOWPASF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-methyl-1H-1,2,3-triazol-4-yl)-3-({2-[(methylcarbamoyl)methyl]-3-oxopiperazin-1-yl}methyl)benzamide
• IUPAC Traditional name: N-(1-methyl-1,2,3-triazol-4-yl)-3-({2-[(methylcarbamoyl)methyl]-3-oxopiperazin-1-yl}methyl)benzamide
• Synonyms: 3-({2-[2-(methylamino)-2-oxoethyl]-3-oxopiperazin-1-yl}methyl)-N-(1-methyl-1H-1,2,3-triazol-4-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.493062
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.71720487
• LogD (pH = 7.4): -0.29438272
• Log P: -0.28515327
• Molar Refractivity: 115.7908 cm^3
• Polarizability: 38.65258 Å^3
• Polar Surface Area: 121.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -2.89
• LOG S: -0.85
• Polar Surface Area: 121.25 Å^2
• Rotatable Bonds: 6