3-{1-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]piperidin-4-yl}-N-cyclopropylpropanamide

• ChemBase ID: 366493
• Molecular Formular: C21H28N2O4
• Molecular Mass: 372.45802
• Monoisotopic Mass: 372.20490739
• SMILES: N1(C(=O)CCc2cc3c(OCO3)cc2)CCC(CC1)CCC(=O)NC1CC1
• Canonical SMILES: O=C(NC1CC1)CCC1CCN(CC1)C(=O)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H28N2O4/c24-20(22-17-4-5-17)7-2-15-9-11-23(12-10-15)21(25)8-3-16-1-6-18-19(13-16)27-14-26-18/h1,6,13,15,17H,2-5,7-12,14H2,(H,22,24)
• InChIKey: VDKARRMLQWBUQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]piperidin-4-yl}-N-cyclopropylpropanamide
• IUPAC Traditional name: 3-{1-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]piperidin-4-yl}-N-cyclopropylpropanamide
• Synonyms: 3-{1-[3-(1,3-benzodioxol-5-yl)propanoyl]-4-piperidinyl}-N-cyclopropylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.72865
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9077842
• LogD (pH = 7.4): 1.9077846
• Log P: 1.9077846
• Molar Refractivity: 100.8372 cm^3
• Polarizability: 39.5499 Å^3
• Polar Surface Area: 67.87 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: 0.74
• LOG S: -3.66
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 7