N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]propanamide

• ChemBase ID: 833013
• Molecular Formular: C23H30N4O4
• Molecular Mass: 426.5087
• Monoisotopic Mass: 426.22670546
• SMILES: c1(n(nc(c1)C)CC)C(=O)N1CCC(CC1)CCC(=O)Nc1cc2c(OCCO2)cc1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCC(CC1)CCC(=O)Nc1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C23H30N4O4/c1-3-27-19(14-16(2)25-27)23(29)26-10-8-17(9-11-26)4-7-22(28)24-18-5-6-20-21(15-18)31-13-12-30-20/h5-6,14-15,17H,3-4,7-13H2,1-2H3,(H,24,28)
• InChIKey: RGSLXHXWWYFNGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]propanamide
• IUPAC Traditional name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(2-ethyl-5-methylpyrazole-3-carbonyl)piperidin-4-yl]propanamide
• Synonyms: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-{1-[(1-ethyl-3-methyl-1H-pyrazol-5-yl)carbonyl]-4-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.302238
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7608801
• LogD (pH = 7.4): 1.7609913
• Log P: 1.7609928
• Molar Refractivity: 129.8435 cm^3
• Polarizability: 44.47938 Å^3
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.23
• LOG S: -5.99
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 5