3,6-dimethyl-N-[1-(oxolan-2-ylmethyl)piperidin-4-yl]-1-benzofuran-2-carboxamide

• ChemBase ID: 571844
• Molecular Formular: C21H28N2O3
• Molecular Mass: 356.45862
• Monoisotopic Mass: 356.20999277
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)NC1CCN(CC2OCCC2)CC1
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)NC1CCN(CC1)CC1CCCO1
• InChI: InChI=1S/C21H28N2O3/c1-14-5-6-18-15(2)20(26-19(18)12-14)21(24)22-16-7-9-23(10-8-16)13-17-4-3-11-25-17/h5-6,12,16-17H,3-4,7-11,13H2,1-2H3,(H,22,24)
• InChIKey: QEWLAVBKLZFAIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-dimethyl-N-[1-(oxolan-2-ylmethyl)piperidin-4-yl]-1-benzofuran-2-carboxamide
• IUPAC Traditional name: 3,6-dimethyl-N-[1-(oxolan-2-ylmethyl)piperidin-4-yl]-1-benzofuran-2-carboxamide
• Synonyms: 3,6-dimethyl-N-[1-(tetrahydro-2-furanylmethyl)-4-piperidinyl]-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.190939
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.2644377
• LogD (pH = 7.4): 1.4892246
• Log P: 2.5989246
• Molar Refractivity: 102.5399 cm^3
• Polarizability: 40.250126 Å^3
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.76
• LOG S: -4.16
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 4