N-(2-fluorophenyl)-3-{1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl}propanamide

• ChemBase ID: 595030
• Molecular Formular: C23H27FN2O4
• Molecular Mass: 414.4698832
• Monoisotopic Mass: 414.19548557
• SMILES: c12c(OCO2)cc(cc1OC)CN1CC(CCC(=O)Nc2c(F)cccc2)CCC1
• Canonical SMILES: COc1cc(CN2CCCC(C2)CCC(=O)Nc2ccccc2F)cc2c1OCO2
• InChI: InChI=1S/C23H27FN2O4/c1-28-20-11-17(12-21-23(20)30-15-29-21)14-26-10-4-5-16(13-26)8-9-22(27)25-19-7-3-2-6-18(19)24/h2-3,6-7,11-12,16H,4-5,8-10,13-15H2,1H3,(H,25,27)
• InChIKey: MSCVXEWMMPFVSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-fluorophenyl)-3-{1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-(2-fluorophenyl)-3-{1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl}propanamide
• Synonyms: N-(2-fluorophenyl)-3-{1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.974463
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2236248
• LogD (pH = 7.4): 2.9927568
• Log P: 3.7414432
• Molar Refractivity: 112.8055 cm^3
• Polarizability: 43.14994 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.51
• LOG S: -4.07
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 6