7-fluoro-N-[2-(3-hydroxypiperidin-1-yl)ethyl]-3-methyl-1-benzofuran-2-carboxamide

• ChemBase ID: 855379
• Molecular Formular: C17H21FN2O3
• Molecular Mass: 320.3586432
• Monoisotopic Mass: 320.15362076
• SMILES: c1(oc2c(c1C)cccc2F)C(=O)NCCN1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)CCNC(=O)c1oc2c(c1C)cccc2F
• InChI: InChI=1S/C17H21FN2O3/c1-11-13-5-2-6-14(18)16(13)23-15(11)17(22)19-7-9-20-8-3-4-12(21)10-20/h2,5-6,12,21H,3-4,7-10H2,1H3,(H,19,22)
• InChIKey: JCIQEOGHFVAJAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-N-[2-(3-hydroxypiperidin-1-yl)ethyl]-3-methyl-1-benzofuran-2-carboxamide
• IUPAC Traditional name: 7-fluoro-N-[2-(3-hydroxypiperidin-1-yl)ethyl]-3-methyl-1-benzofuran-2-carboxamide
• Synonyms: 7-fluoro-N-[2-(3-hydroxy-1-piperidinyl)ethyl]-3-methyl-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.697869
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.38976517
• LogD (pH = 7.4): 1.2370222
• Log P: 1.576917
• Molar Refractivity: 85.5319 cm^3
• Polarizability: 33.29704 Å^3
• Polar Surface Area: 65.71 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: 2.28
• LOG S: -3.35
• Polar Surface Area: 65.71 Å^2
• Rotatable Bonds: 4