N-(6-fluoropyridin-3-yl)-4-[2-(morpholin-4-yl)-2-oxoethyl]piperazine-1-carboxamide

• ChemBase ID: 861197
• Molecular Formular: C16H22FN5O3
• Molecular Mass: 351.3759832
• Monoisotopic Mass: 351.17066781
• SMILES: C(=O)(N1CCN(CC(=O)N2CCOCC2)CC1)Nc1cnc(F)cc1
• Canonical SMILES: O=C(N1CCN(CC1)CC(=O)N1CCOCC1)Nc1ccc(nc1)F
• InChI: InChI=1S/C16H22FN5O3/c17-14-2-1-13(11-18-14)19-16(24)22-5-3-20(4-6-22)12-15(23)21-7-9-25-10-8-21/h1-2,11H,3-10,12H2,(H,19,24)
• InChIKey: MBTHCPOMQZQDTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6-fluoropyridin-3-yl)-4-[2-(morpholin-4-yl)-2-oxoethyl]piperazine-1-carboxamide
• IUPAC Traditional name: N-(6-fluoropyridin-3-yl)-4-[2-(morpholin-4-yl)-2-oxoethyl]piperazine-1-carboxamide
• Synonyms: N-(6-fluoropyridin-3-yl)-4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.235847
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.97829336
• LogD (pH = 7.4): -0.61653394
• Log P: -0.6092651
• Molar Refractivity: 91.2901 cm^3
• Polarizability: 33.788452 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.02
• LOG S: -3.06
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 3