4-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-1-methylpiperazine-2-carboxylic acid

• ChemBase ID: 742774
• Molecular Formular: C17H24N2O3
• Molecular Mass: 304.38406
• Monoisotopic Mass: 304.17869264
• SMILES: C1(N(CCN(C1)Cc1cc2c(OC(C2)(C)C)cc1)C)C(=O)O
• Canonical SMILES: CN1CCN(CC1C(=O)O)Cc1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C17H24N2O3/c1-17(2)9-13-8-12(4-5-15(13)22-17)10-19-7-6-18(3)14(11-19)16(20)21/h4-5,8,14H,6-7,9-11H2,1-3H3,(H,20,21)
• InChIKey: SMYBFBWKJWLFQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-1-methylpiperazine-2-carboxylic acid
• IUPAC Traditional name: 4-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-methylpiperazine-2-carboxylic acid
• Synonyms: 4-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-1-methylpiperazine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.5884716
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6981052
• LogD (pH = 7.4): -0.7106503
• Log P: -0.6971526
• Molar Refractivity: 85.3105 cm^3
• Polarizability: 33.285854 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.64
• LOG S: -4.89
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 3