3-(2H-1,3-benzodioxol-5-yl)-N-[2-(2-oxopiperidin-1-yl)ethyl]-3-phenylpropanamide

• ChemBase ID: 717031
• Molecular Formular: C23H26N2O4
• Molecular Mass: 394.46354
• Monoisotopic Mass: 394.18925732
• SMILES: N1(C(=O)CCCC1)CCNC(=O)CC(c1cc2c(OCO2)cc1)c1ccccc1
• Canonical SMILES: O=C(CC(c1ccc2c(c1)OCO2)c1ccccc1)NCCN1CCCCC1=O
• InChI: InChI=1S/C23H26N2O4/c26-22(24-11-13-25-12-5-4-8-23(25)27)15-19(17-6-2-1-3-7-17)18-9-10-20-21(14-18)29-16-28-20/h1-3,6-7,9-10,14,19H,4-5,8,11-13,15-16H2,(H,24,26)
• InChIKey: YQABVGCJXNFMAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-N-[2-(2-oxopiperidin-1-yl)ethyl]-3-phenylpropanamide
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-N-[2-(2-oxopiperidin-1-yl)ethyl]-3-phenylpropanamide
• Synonyms: 3-(1,3-benzodioxol-5-yl)-N-[2-(2-oxo-1-piperidinyl)ethyl]-3-phenylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.431494
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.433463
• LogD (pH = 7.4): 2.4334633
• Log P: 2.4334633
• Molar Refractivity: 108.8826 cm^3
• Polarizability: 42.48943 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: 2.77
• LOG S: -3.78
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 7