4-fluoro-N-[(1-{[3-(2-hydroxyethoxy)phenyl]methyl}piperidin-3-yl)methyl]benzamide

• ChemBase ID: 486894
• Molecular Formular: C22H27FN2O3
• Molecular Mass: 386.4597832
• Monoisotopic Mass: 386.20057095
• SMILES: C(=O)(NCC1CN(Cc2cc(OCCO)ccc2)CCC1)c1ccc(cc1)F
• Canonical SMILES: OCCOc1cccc(c1)CN1CCCC(C1)CNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C22H27FN2O3/c23-20-8-6-19(7-9-20)22(27)24-14-18-4-2-10-25(16-18)15-17-3-1-5-21(13-17)28-12-11-26/h1,3,5-9,13,18,26H,2,4,10-12,14-16H2,(H,24,27)
• InChIKey: YCKNYKIZUQJVON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-N-[(1-{[3-(2-hydroxyethoxy)phenyl]methyl}piperidin-3-yl)methyl]benzamide
• IUPAC Traditional name: 4-fluoro-N-[(1-{[3-(2-hydroxyethoxy)phenyl]methyl}piperidin-3-yl)methyl]benzamide
• Synonyms: 4-fluoro-N-({1-[3-(2-hydroxyethoxy)benzyl]-3-piperidinyl}methyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.599189
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.31378338
• LogD (pH = 7.4): 1.4296385
• Log P: 2.5959275
• Molar Refractivity: 107.7879 cm^3
• Polarizability: 41.079327 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.72
• LOG S: -4.1
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 8