7-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidine-1-carbonyl]-1,2,3,4-tetrahydroquinoxalin-2-one

• ChemBase ID: 585111
• Molecular Formular: C18H25N3O4
• Molecular Mass: 347.4088
• Monoisotopic Mass: 347.1845063
• SMILES: N1(C(=O)c2cc3NC(=O)CNc3cc2)CC(CO)(CCC1)CCOC
• Canonical SMILES: COCCC1(CO)CCCN(C1)C(=O)c1ccc2c(c1)NC(=O)CN2
• InChI: InChI=1S/C18H25N3O4/c1-25-8-6-18(12-22)5-2-7-21(11-18)17(24)13-3-4-14-15(9-13)20-16(23)10-19-14/h3-4,9,19,22H,2,5-8,10-12H2,1H3,(H,20,23)
• InChIKey: YLMFVZIKESZJDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidine-1-carbonyl]-1,2,3,4-tetrahydroquinoxalin-2-one
• IUPAC Traditional name: 7-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one
• Synonyms: 7-{[3-(hydroxymethyl)-3-(2-methoxyethyl)-1-piperidinyl]carbonyl}-3,4-dihydro-2(1H)-quinoxalinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.864309
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.35335937
• LogD (pH = 7.4): -0.35336044
• Log P: -0.35335904
• Molar Refractivity: 97.4948 cm^3
• Polarizability: 35.656918 Å^3
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.86
• LOG S: -2.31
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 5