2-{1-[1-(2,3-dihydro-1-benzofuran-2-carbonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}propan-2-ol

• ChemBase ID: 459278
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: c1(nnn(c1)C1CCN(C(=O)C2Oc3c(C2)cccc3)CC1)C(O)(C)C
• Canonical SMILES: O=C(C1Cc2c(O1)cccc2)N1CCC(CC1)n1nnc(c1)C(O)(C)C
• InChI: InChI=1S/C19H24N4O3/c1-19(2,25)17-12-23(21-20-17)14-7-9-22(10-8-14)18(24)16-11-13-5-3-4-6-15(13)26-16/h3-6,12,14,16,25H,7-11H2,1-2H3
• InChIKey: BOPHXPSPEMOXJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[1-(2,3-dihydro-1-benzofuran-2-carbonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}propan-2-ol
• IUPAC Traditional name: 2-{1-[1-(2,3-dihydro-1-benzofuran-2-carbonyl)piperidin-4-yl]-1,2,3-triazol-4-yl}propan-2-ol
• Synonyms: 2-{1-[1-(2,3-dihydro-1-benzofuran-2-ylcarbonyl)-4-piperidinyl]-1H-1,2,3-triazol-4-yl}-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.68676
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3583304
• LogD (pH = 7.4): 1.3583308
• Log P: 1.3583311
• Molar Refractivity: 107.5586 cm^3
• Polarizability: 37.1773 Å^3
• Polar Surface Area: 80.48 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: -0.13
• LOG S: -3.0
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 3