2-(2H-1,3-benzodioxol-5-yl)-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methylacetamide

• ChemBase ID: 481326
• Molecular Formular: C22H25FN2O3
• Molecular Mass: 384.4439032
• Monoisotopic Mass: 384.18492089
• SMILES: C(=O)(N(C1CN(Cc2c(F)cccc2)CCC1)C)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N(C1CCCN(C1)Cc1ccccc1F)C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H25FN2O3/c1-24(22(26)12-16-8-9-20-21(11-16)28-15-27-20)18-6-4-10-25(14-18)13-17-5-2-3-7-19(17)23/h2-3,5,7-9,11,18H,4,6,10,12-15H2,1H3
• InChIKey: XZGYHADNZTYCRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2394276
• LogD (pH = 7.4): 2.8747523
• Log P: 3.2260213
• Molar Refractivity: 104.8074 cm^3
• Polarizability: 40.623062 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.66
• LOG S: -2.43
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 5