3-[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-3-yl]-N-(4-methoxy-2-methylphenyl)propanamide

• ChemBase ID: 737265
• Molecular Formular: C24H28N2O5
• Molecular Mass: 424.48952
• Monoisotopic Mass: 424.19982201
• SMILES: N1(C(=O)c2cc3c(OCO3)cc2)CC(CCC(=O)Nc2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H28N2O5/c1-16-12-19(29-2)7-8-20(16)25-23(27)10-5-17-4-3-11-26(14-17)24(28)18-6-9-21-22(13-18)31-15-30-21/h6-9,12-13,17H,3-5,10-11,14-15H2,1-2H3,(H,25,27)
• InChIKey: MLSKNHKQNXOHDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-3-yl]-N-(4-methoxy-2-methylphenyl)propanamide
• IUPAC Traditional name: 3-[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-3-yl]-N-(4-methoxy-2-methylphenyl)propanamide
• Synonyms: 3-[1-(1,3-benzodioxol-5-ylcarbonyl)-3-piperidinyl]-N-(4-methoxy-2-methylphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.988184
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.468758
• LogD (pH = 7.4): 3.4687583
• Log P: 3.4687583
• Molar Refractivity: 117.9594 cm^3
• Polarizability: 44.720196 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.52
• LOG S: -4.96
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 5