3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]-N-[(2-fluorophenyl)methyl]propanamide

• ChemBase ID: 377257
• Molecular Formular: C24H29FN2O3
• Molecular Mass: 412.4970632
• Monoisotopic Mass: 412.21622102
• SMILES: N1(Cc2cc3c(OCCO3)cc2)CC(CCC(=O)NCc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(NCc1ccccc1F)CCC1CCCN(C1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C24H29FN2O3/c25-21-6-2-1-5-20(21)15-26-24(28)10-8-18-4-3-11-27(16-18)17-19-7-9-22-23(14-19)30-13-12-29-22/h1-2,5-7,9,14,18H,3-4,8,10-13,15-17H2,(H,26,28)
• InChIKey: PONQJXXFDOLPEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]-N-[(2-fluorophenyl)methyl]propanamide
• IUPAC Traditional name: 3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]-N-[(2-fluorophenyl)methyl]propanamide
• Synonyms: 3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-piperidinyl]-N-(2-fluorobenzyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.923266
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.70500684
• LogD (pH = 7.4): 2.4701047
• Log P: 3.495918
• Molar Refractivity: 114.587 cm^3
• Polarizability: 44.301422 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.01
• LOG S: -4.41
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7