6-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1,2,3,4-tetrahydroquinoxaline-2,3-dione

• ChemBase ID: 687180
• Molecular Formular: C20H23N5O3
• Molecular Mass: 381.42832
• Monoisotopic Mass: 381.18008962
• SMILES: c1(n(ccn1)C(C)C)C1CN(C(=O)c2cc3[nH]c(=O)c(=O)[nH]c3cc2)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2)N1CCCC(C1)c1nccn1C(C)C
• InChI: InChI=1S/C20H23N5O3/c1-12(2)25-9-7-21-17(25)14-4-3-8-24(11-14)20(28)13-5-6-15-16(10-13)23-19(27)18(26)22-15/h5-7,9-10,12,14H,3-4,8,11H2,1-2H3,(H,22,26)(H,23,27)
• InChIKey: YRKLGJQUGZUGEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1,2,3,4-tetrahydroquinoxaline-2,3-dione
• IUPAC Traditional name: 6-[3-(1-isopropylimidazol-2-yl)piperidine-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione
• Synonyms: 6-{[3-(1-isopropyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-1,4-dihydroquinoxaline-2,3-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.0298605
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7017702
• LogD (pH = 7.4): 1.3284851
• Log P: 1.3568622
• Molar Refractivity: 106.9088 cm^3
• Polarizability: 38.884758 Å^3
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.16
• LOG S: -3.15
• Polar Surface Area: 103.85 Å^2
• Rotatable Bonds: 3