2-{4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidine-1-carbonyl}-5-methylpyrazine

• ChemBase ID: 421948
• Molecular Formular: C23H28N4O4
• Molecular Mass: 424.49282
• Monoisotopic Mass: 424.2110554
• SMILES: c1(C(=O)N2CCCC2)c(cc(cc1)OC)OC1CCN(C(=O)c2ncc(nc2)C)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)C(=O)c1cnc(cn1)C)C(=O)N1CCCC1
• InChI: InChI=1S/C23H28N4O4/c1-16-14-25-20(15-24-16)23(29)27-11-7-17(8-12-27)31-21-13-18(30-2)5-6-19(21)22(28)26-9-3-4-10-26/h5-6,13-15,17H,3-4,7-12H2,1-2H3
• InChIKey: IEOFBOHBXYZFIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidine-1-carbonyl}-5-methylpyrazine
• IUPAC Traditional name: 2-{4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidine-1-carbonyl}-5-methylpyrazine
• Synonyms: 2-({4-[5-methoxy-2-(1-pyrrolidinylcarbonyl)phenoxy]-1-piperidinyl}carbonyl)-5-methylpyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.55144215
• LogD (pH = 7.4): 0.5514437
• Log P: 0.5514437
• Molar Refractivity: 115.6957 cm^3
• Polarizability: 43.92106 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.41
• LOG S: -3.9
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 4