N-{1-[1-(2,3-dihydro-1-benzofuran-2-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-methylbutanamide

• ChemBase ID: 547302
• Molecular Formular: C22H28N4O3
• Molecular Mass: 396.48272
• Monoisotopic Mass: 396.21614078
• SMILES: c1(n(ncc1)C1CCN(C(=O)C2Oc3c(C2)cccc3)CC1)NC(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)Nc1ccnn1C1CCN(CC1)C(=O)C1Cc2c(O1)cccc2)C
• InChI: InChI=1S/C22H28N4O3/c1-15(2)13-21(27)24-20-7-10-23-26(20)17-8-11-25(12-9-17)22(28)19-14-16-5-3-4-6-18(16)29-19/h3-7,10,15,17,19H,8-9,11-14H2,1-2H3,(H,24,27)
• InChIKey: AUIIMCRGEYINSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(2,3-dihydro-1-benzofuran-2-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-methylbutanamide
• IUPAC Traditional name: N-{2-[1-(2,3-dihydro-1-benzofuran-2-carbonyl)piperidin-4-yl]pyrazol-3-yl}-3-methylbutanamide
• Synonyms: N-{1-[1-(2,3-dihydro-1-benzofuran-2-ylcarbonyl)-4-piperidinyl]-1H-pyrazol-5-yl}-3-methylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.516913
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.182605
• LogD (pH = 7.4): 2.1826785
• Log P: 2.1826797
• Molar Refractivity: 121.5935 cm^3
• Polarizability: 42.306538 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.87
• LOG S: -5.42
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 4