N-[(4-fluorophenyl)methyl]-3-{1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl}propanamide

• ChemBase ID: 642433
• Molecular Formular: C24H29FN2O4
• Molecular Mass: 428.4964632
• Monoisotopic Mass: 428.21113564
• SMILES: c12c(OCO2)cc(cc1OC)CN1CCC(CCC(=O)NCc2ccc(F)cc2)CC1
• Canonical SMILES: COc1cc(CN2CCC(CC2)CCC(=O)NCc2ccc(cc2)F)cc2c1OCO2
• InChI: InChI=1S/C24H29FN2O4/c1-29-21-12-19(13-22-24(21)31-16-30-22)15-27-10-8-17(9-11-27)4-7-23(28)26-14-18-2-5-20(25)6-3-18/h2-3,5-6,12-13,17H,4,7-11,14-16H2,1H3,(H,26,28)
• InChIKey: ULJKLZPMYAUWQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-fluorophenyl)methyl]-3-{1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl}propanamide
• IUPAC Traditional name: N-[(4-fluorophenyl)methyl]-3-{1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl}propanamide
• Synonyms: N-(4-fluorobenzyl)-3-{1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.935556
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7237667
• LogD (pH = 7.4): 2.4978733
• Log P: 3.370394
• Molar Refractivity: 115.9367 cm^3
• Polarizability: 44.993755 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.64
• LOG S: -3.85
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 7