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

• ChemBase ID: 624097
• Molecular Formular: C22H30N2O3
• Molecular Mass: 370.4852
• Monoisotopic Mass: 370.22564283
• SMILES: c1(oc2c(c1)cccc2)CN1CCC(CCC(=O)NCC2OCCC2)CC1
• Canonical SMILES: O=C(NCC1CCCO1)CCC1CCN(CC1)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C22H30N2O3/c25-22(23-15-19-5-3-13-26-19)8-7-17-9-11-24(12-10-17)16-20-14-18-4-1-2-6-21(18)27-20/h1-2,4,6,14,17,19H,3,5,7-13,15-16H2,(H,23,25)
• InChIKey: KNWWQCQBTQIVKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.490782
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.73568636
• LogD (pH = 7.4): 0.7792322
• Log P: 2.5353703
• Molar Refractivity: 105.8509 cm^3
• Polarizability: 42.45903 Å^3
• Polar Surface Area: 54.71 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: 3.32
• LOG S: -3.87
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 7