2-[4-(2H-1,3-benzodioxol-5-yl)-2-[(3-methylpiperidin-1-yl)methyl]phenoxy]-N-[(2-fluorophenyl)methyl]acetamide

• ChemBase ID: 573777
• Molecular Formular: C29H31FN2O4
• Molecular Mass: 490.5658432
• Monoisotopic Mass: 490.2267857
• SMILES: c1(cc(c2cc3c(OCO3)cc2)ccc1OCC(=O)NCc1c(F)cccc1)CN1CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)Cc1cc(ccc1OCC(=O)NCc1ccccc1F)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C29H31FN2O4/c1-20-5-4-12-32(16-20)17-24-13-21(22-9-11-27-28(14-22)36-19-35-27)8-10-26(24)34-18-29(33)31-15-23-6-2-3-7-25(23)30/h2-3,6-11,13-14,20H,4-5,12,15-19H2,1H3,(H,31,33)
• InChIKey: WRNZSXLXMIAINJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2H-1,3-benzodioxol-5-yl)-2-[(3-methylpiperidin-1-yl)methyl]phenoxy]-N-[(2-fluorophenyl)methyl]acetamide
• IUPAC Traditional name: 2-[4-(2H-1,3-benzodioxol-5-yl)-2-[(3-methylpiperidin-1-yl)methyl]phenoxy]-N-[(2-fluorophenyl)methyl]acetamide
• Synonyms: 2-{4-(1,3-benzodioxol-5-yl)-2-[(3-methyl-1-piperidinyl)methyl]phenoxy}-N-(2-fluorobenzyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.410971
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8295858
• LogD (pH = 7.4): 3.4455752
• Log P: 5.004661
• Molar Refractivity: 136.2131 cm^3
• Polarizability: 54.064297 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 5.85
• LOG S: -5.32
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 8