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

• ChemBase ID: 630310
• Molecular Formular: C20H30N2O3
• Molecular Mass: 346.4638
• Monoisotopic Mass: 346.22564283
• SMILES: N1(Cc2cc3c(OCC3)cc2)CCC(CCC(=O)NCCOC)CC1
• Canonical SMILES: COCCNC(=O)CCC1CCN(CC1)Cc1ccc2c(c1)CCO2
• InChI: InChI=1S/C20H30N2O3/c1-24-13-9-21-20(23)5-3-16-6-10-22(11-7-16)15-17-2-4-19-18(14-17)8-12-25-19/h2,4,14,16H,3,5-13,15H2,1H3,(H,21,23)
• InChIKey: IORAQQAVSVTRJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.879614
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2971568
• LogD (pH = 7.4): 0.3229058
• Log P: 1.8728986
• Molar Refractivity: 99.6939 cm^3
• Polarizability: 38.67262 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.27
• LOG S: -2.81
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7