methyl 2-[4-(2-methyl-2,3-dihydro-1-benzofuran-5-amido)piperidin-1-yl]acetate

• ChemBase ID: 670399
• Molecular Formular: C18H24N2O4
• Molecular Mass: 332.39416
• Monoisotopic Mass: 332.17360726
• SMILES: C(=O)(c1cc2c(OC(C2)C)cc1)NC1CCN(CC(=O)OC)CC1
• Canonical SMILES: COC(=O)CN1CCC(CC1)NC(=O)c1ccc2c(c1)CC(O2)C
• InChI: InChI=1S/C18H24N2O4/c1-12-9-14-10-13(3-4-16(14)24-12)18(22)19-15-5-7-20(8-6-15)11-17(21)23-2/h3-4,10,12,15H,5-9,11H2,1-2H3,(H,19,22)
• InChIKey: JOIARPUUGVCCGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[4-(2-methyl-2,3-dihydro-1-benzofuran-5-amido)piperidin-1-yl]acetate
• IUPAC Traditional name: methyl 2-[4-(2-methyl-2,3-dihydro-1-benzofuran-5-amido)piperidin-1-yl]acetate
• Synonyms: methyl (4-{[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)carbonyl]amino}piperidin-1-yl)acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.185273
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.14102541
• LogD (pH = 7.4): 0.9644481
• Log P: 0.99703795
• Molar Refractivity: 90.5295 cm^3
• Polarizability: 34.87162 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.74
• LOG S: -3.11
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5