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

• ChemBase ID: 573057
• Molecular Formular: C28H28N2O3S
• Molecular Mass: 472.59852
• Monoisotopic Mass: 472.18206377
• SMILES: c1(C(=O)N2Cc3c(CC2)cccc3)oc2c(c1)cc(C1(CCN(Cc3cscc3)CC1)O)cc2
• Canonical SMILES: O=C(c1cc2c(o1)ccc(c2)C1(O)CCN(CC1)Cc1ccsc1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C28H28N2O3S/c31-27(30-11-7-21-3-1-2-4-22(21)18-30)26-16-23-15-24(5-6-25(23)33-26)28(32)9-12-29(13-10-28)17-20-8-14-34-19-20/h1-6,8,14-16,19,32H,7,9-13,17-18H2
• InChIKey: VSUARWDRKKBGMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.916949
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9825745
• LogD (pH = 7.4): 2.7436585
• Log P: 3.8028646
• Molar Refractivity: 135.4456 cm^3
• Polarizability: 52.63525 Å^3
• Polar Surface Area: 56.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.08
• LOG S: -6.52
• Polar Surface Area: 56.92 Å^2
• Rotatable Bonds: 4