N-{2-[({1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl}methyl)amino]ethyl}acetamide

• ChemBase ID: 564734
• Molecular Formular: C18H26FN3O4
• Molecular Mass: 367.4151432
• Monoisotopic Mass: 367.19073455
• SMILES: C1(=O)N(Cc2c(ccc(c2)OC)F)CCCC1(O)CNCCNC(=O)C
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CNCCNC(=O)C)F
• InChI: InChI=1S/C18H26FN3O4/c1-13(23)21-8-7-20-12-18(25)6-3-9-22(17(18)24)11-14-10-15(26-2)4-5-16(14)19/h4-5,10,20,25H,3,6-9,11-12H2,1-2H3,(H,21,23)
• InChIKey: JTHLOOFDOBFCOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[({1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl}methyl)amino]ethyl}acetamide
• IUPAC Traditional name: N-{2-[({1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl}methyl)amino]ethyl}acetamide
• Synonyms: N-[2-({[1-(2-fluoro-5-methoxybenzyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}amino)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.450495
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.1735008
• LogD (pH = 7.4): -1.5144864
• Log P: -0.3395094
• Molar Refractivity: 94.6227 cm^3
• Polarizability: 36.676865 Å^3
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.5
• LOG S: -2.76
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 8