2-(2,3-dihydro-1-benzofuran-7-yl)-2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]acetic acid

• ChemBase ID: 401108
• Molecular Formular: C21H24N2O4
• Molecular Mass: 368.42626
• Monoisotopic Mass: 368.17360726
• SMILES: c1(C(N2CCC(CC2)OCc2cnccc2)C(=O)O)c2OCCc2ccc1
• Canonical SMILES: OC(=O)C(c1cccc2c1OCC2)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C21H24N2O4/c24-21(25)19(18-5-1-4-16-8-12-26-20(16)18)23-10-6-17(7-11-23)27-14-15-3-2-9-22-13-15/h1-5,9,13,17,19H,6-8,10-12,14H2,(H,24,25)
• InChIKey: MOZRPGVKTSWSEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1-benzofuran-7-yl)-2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]acetic acid
• IUPAC Traditional name: 2,3-dihydro-1-benzofuran-7-yl[4-(pyridin-3-ylmethoxy)piperidin-1-yl]acetic acid
• Synonyms: 2,3-dihydro-1-benzofuran-7-yl[4-(pyridin-3-ylmethoxy)piperidin-1-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.1240227
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.82843286
• LogD (pH = 7.4): -0.7838971
• Log P: -0.7795228
• Molar Refractivity: 101.1346 cm^3
• Polarizability: 39.3063 Å^3
• Polar Surface Area: 71.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.26
• LOG S: -4.59
• Polar Surface Area: 71.89 Å^2
• Rotatable Bonds: 6