6-{2-[2-(pyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}-1,2,3,4-tetrahydroquinoxaline-2,3-dione

• ChemBase ID: 535477
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: C(=O)(N1C(CCN2CCCC2)CCCC1)c1cc2[nH]c(=O)c(=O)[nH]c2cc1
• Canonical SMILES: O=C(N1CCCCC1CCN1CCCC1)c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2
• InChI: InChI=1S/C20H26N4O3/c25-18-19(26)22-17-13-14(6-7-16(17)21-18)20(27)24-11-2-1-5-15(24)8-12-23-9-3-4-10-23/h6-7,13,15H,1-5,8-12H2,(H,21,25)(H,22,26)
• InChIKey: WYVXDTGZBWFZMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{2-[2-(pyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}-1,2,3,4-tetrahydroquinoxaline-2,3-dione
• IUPAC Traditional name: 6-{2-[2-(pyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}-1,4-dihydroquinoxaline-2,3-dione
• Synonyms: 6-({2-[2-(1-pyrrolidinyl)ethyl]-1-piperidinyl}carbonyl)-1,4-dihydro-2,3-quinoxalinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.1169615
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0244088
• LogD (pH = 7.4): -0.644625
• Log P: 0.9662307
• Molar Refractivity: 106.0447 cm^3
• Polarizability: 38.856915 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.56
• LOG S: -2.38
• Polar Surface Area: 89.27 Å^2
• Rotatable Bonds: 4