1-(furan-2-ylmethyl)-4-[2-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1-benzofuran-5-yl]piperidin-4-ol

• ChemBase ID: 407119
• Molecular Formular: C28H28N2O4
• Molecular Mass: 456.53292
• Monoisotopic Mass: 456.20490739
• SMILES: c1(C(=O)N2Cc3c(CC2)cccc3)oc2c(c1)cc(C1(CCN(Cc3occc3)CC1)O)cc2
• Canonical SMILES: O=C(c1cc2c(o1)ccc(c2)C1(O)CCN(CC1)Cc1ccco1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C28H28N2O4/c31-27(30-12-9-20-4-1-2-5-21(20)18-30)26-17-22-16-23(7-8-25(22)34-26)28(32)10-13-29(14-11-28)19-24-6-3-15-33-24/h1-8,15-17,32H,9-14,18-19H2
• InChIKey: CAKDVQRSEZJITO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-ylmethyl)-4-[2-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1-benzofuran-5-yl]piperidin-4-ol
• IUPAC Traditional name: 4-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-benzofuran-5-yl]-1-(furan-2-ylmethyl)piperidin-4-ol
• Synonyms: 4-[2-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-1-benzofuran-5-yl]-1-(2-furylmethyl)-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.9169445
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.48836717
• LogD (pH = 7.4): 2.261832
• Log P: 3.0826693
• Molar Refractivity: 130.7307 cm^3
• Polarizability: 50.8494 Å^3
• Polar Surface Area: 70.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.61
• LOG S: -5.92
• Polar Surface Area: 70.06 Å^2
• Rotatable Bonds: 4