3-[1-(6-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)piperidin-4-yl]-N-phenylpropanamide

• ChemBase ID: 414253
• Molecular Formular: C25H30N2O4
• Molecular Mass: 422.5167
• Monoisotopic Mass: 422.22055745
• SMILES: C(=O)(C1Cc2c(OC1)ccc(c2)OC)N1CCC(CC1)CCC(=O)Nc1ccccc1
• Canonical SMILES: COc1ccc2c(c1)CC(CO2)C(=O)N1CCC(CC1)CCC(=O)Nc1ccccc1
• InChI: InChI=1S/C25H30N2O4/c1-30-22-8-9-23-19(16-22)15-20(17-31-23)25(29)27-13-11-18(12-14-27)7-10-24(28)26-21-5-3-2-4-6-21/h2-6,8-9,16,18,20H,7,10-15,17H2,1H3,(H,26,28)
• InChIKey: WJVRMTWGRVYLEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(6-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)piperidin-4-yl]-N-phenylpropanamide
• IUPAC Traditional name: 3-[1-(6-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)piperidin-4-yl]-N-phenylpropanamide
• Synonyms: 3-{1-[(6-methoxy-3,4-dihydro-2H-chromen-3-yl)carbonyl]-4-piperidinyl}-N-phenylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.203858
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3020046
• LogD (pH = 7.4): 3.3020046
• Log P: 3.3020046
• Molar Refractivity: 120.4318 cm^3
• Polarizability: 46.161564 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: 3.46
• LOG S: -5.25
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5