3-[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide

• ChemBase ID: 711585
• Molecular Formular: C23H30N2O4
• Molecular Mass: 398.4953
• Monoisotopic Mass: 398.22055745
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)Nc1cc2c(OCCO2)cc1)C1CC=CCC1
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCCO2)CCC1CCN(CC1)C(=O)C1CCC=CC1
• InChI: InChI=1S/C23H30N2O4/c26-22(24-19-7-8-20-21(16-19)29-15-14-28-20)9-6-17-10-12-25(13-11-17)23(27)18-4-2-1-3-5-18/h1-2,7-8,16-18H,3-6,9-15H2,(H,24,26)
• InChIKey: GNGGYNZOHFAXHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
• IUPAC Traditional name: 3-[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
• Synonyms: 3-[1-(3-cyclohexen-1-ylcarbonyl)-4-piperidinyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide

CALCULATED PROPERTIES

JChem

• Log P: 2.8223596
• Molar Refractivity: 113.3708 cm^3
• Polarizability: 42.973038 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.302238
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8223584
• LogD (pH = 7.4): 2.8223596

供应商提供(Chembridge)

• Log P: 2.53
• LOG S: -5.02
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1