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

• ChemBase ID: 599576
• Molecular Formular: C22H28N2O4
• Molecular Mass: 384.46872
• Monoisotopic Mass: 384.20490739
• SMILES: c1(C(=O)N2CCC(CC2)CCC(=O)NCC2OCCC2)oc2c(c1)cccc2
• Canonical SMILES: O=C(NCC1CCCO1)CCC1CCN(CC1)C(=O)c1cc2c(o1)cccc2
• InChI: InChI=1S/C22H28N2O4/c25-21(23-15-18-5-3-13-27-18)8-7-16-9-11-24(12-10-16)22(26)20-14-17-4-1-2-6-19(17)28-20/h1-2,4,6,14,16,18H,3,5,7-13,15H2,(H,23,25)
• InChIKey: SNSWGMPMQROYRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.233883
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8919659
• LogD (pH = 7.4): 1.891966
• Log P: 1.891966
• Molar Refractivity: 106.18 cm^3
• Polarizability: 41.930958 Å^3
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.96
• LOG S: -4.89
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 6