7-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-1,2,3,4-tetrahydroquinoxalin-2-one

• ChemBase ID: 379056
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: N1(C(=O)c2cc3NC(=O)CNc3cc2)CC(OCc2cnccc2)CCC1
• Canonical SMILES: O=C1CNc2c(N1)cc(cc2)C(=O)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C20H22N4O3/c25-19-11-22-17-6-5-15(9-18(17)23-19)20(26)24-8-2-4-16(12-24)27-13-14-3-1-7-21-10-14/h1,3,5-7,9-10,16,22H,2,4,8,11-13H2,(H,23,25)
• InChIKey: NMUTYFQQCQNVEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-1,2,3,4-tetrahydroquinoxalin-2-one
• IUPAC Traditional name: 7-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one
• Synonyms: 7-{[3-(pyridin-3-ylmethoxy)piperidin-1-yl]carbonyl}-3,4-dihydroquinoxalin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.866839
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.54828894
• LogD (pH = 7.4): 0.6076187
• Log P: 0.60844547
• Molar Refractivity: 104.1379 cm^3
• Polarizability: 38.17486 Å^3
• Polar Surface Area: 83.56 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: -0.02
• LOG S: -1.86
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 4