3-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)propanamide

• ChemBase ID: 665908
• Molecular Formular: C22H32N2O3
• Molecular Mass: 372.50108
• Monoisotopic Mass: 372.24129289
• SMILES: N1(Cc2cc3c(OCC3)cc2)CCC(CCC(=O)NCC2OCCC2)CC1
• Canonical SMILES: O=C(NCC1CCCO1)CCC1CCN(CC1)Cc1ccc2c(c1)CCO2
• InChI: InChI=1S/C22H32N2O3/c25-22(23-15-20-2-1-12-26-20)6-4-17-7-10-24(11-8-17)16-18-3-5-21-19(14-18)9-13-27-21/h3,5,14,17,20H,1-2,4,6-13,15-16H2,(H,23,25)
• InChIKey: MSUZYJBRWYRMCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)propanamide
• IUPAC Traditional name: 3-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)propanamide
• Synonyms: 3-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-piperidinyl]-N-(tetrahydro-2-furanylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.840688
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.83159226
• LogD (pH = 7.4): 0.7884703
• Log P: 2.338463
• Molar Refractivity: 106.9051 cm^3
• Polarizability: 41.627213 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.82
• LOG S: -3.49
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7