3-{1-[2-(2H-1,3-benzodioxol-5-yl)acetyl]piperidin-3-yl}-N-(4-fluoro-2-methylphenyl)propanamide

• ChemBase ID: 331422
• Molecular Formular: C24H27FN2O4
• Molecular Mass: 426.4805832
• Monoisotopic Mass: 426.19548557
• SMILES: N1(C(=O)Cc2cc3c(OCO3)cc2)CC(CCC(=O)Nc2c(cc(cc2)F)C)CCC1
• Canonical SMILES: O=C(Nc1ccc(cc1C)F)CCC1CCCN(C1)C(=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H27FN2O4/c1-16-11-19(25)6-7-20(16)26-23(28)9-5-17-3-2-10-27(14-17)24(29)13-18-4-8-21-22(12-18)31-15-30-21/h4,6-8,11-12,17H,2-3,5,9-10,13-15H2,1H3,(H,26,28)
• InChIKey: ZFBFYXMYGYOAKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[2-(2H-1,3-benzodioxol-5-yl)acetyl]piperidin-3-yl}-N-(4-fluoro-2-methylphenyl)propanamide
• IUPAC Traditional name: 3-{1-[2-(2H-1,3-benzodioxol-5-yl)acetyl]piperidin-3-yl}-N-(4-fluoro-2-methylphenyl)propanamide
• Synonyms: 3-[1-(1,3-benzodioxol-5-ylacetyl)-3-piperidinyl]-N-(4-fluoro-2-methylphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.6285515
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7492967
• LogD (pH = 7.4): 3.749297
• Log P: 3.749297
• Molar Refractivity: 115.764 cm^3
• Polarizability: 43.931442 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.52
• LOG S: -5.45
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6