2-[1-(1-benzofuran-2-ylmethyl)piperidin-3-yl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 780616
• Molecular Formular: C25H30N2O3
• Molecular Mass: 406.5173
• Monoisotopic Mass: 406.22564283
• SMILES: N1(Cc2c(cc(c(c2)OC)OC)CC1)C1CN(Cc2oc3c(c2)cccc3)CCC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C1CCCN(C1)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C25H30N2O3/c1-28-24-13-18-9-11-27(15-20(18)14-25(24)29-2)21-7-5-10-26(16-21)17-22-12-19-6-3-4-8-23(19)30-22/h3-4,6,8,12-14,21H,5,7,9-11,15-17H2,1-2H3
• InChIKey: GPJFAWXGBQOZKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(1-benzofuran-2-ylmethyl)piperidin-3-yl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-[1-(1-benzofuran-2-ylmethyl)piperidin-3-yl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-[1-(1-benzofuran-2-ylmethyl)-3-piperidinyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.31459448
• LogD (pH = 7.4): 2.2539659
• Log P: 3.9269953
• Molar Refractivity: 119.3982 cm^3
• Polarizability: 47.449272 Å^3
• Polar Surface Area: 38.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.83
• LOG S: -3.09
• Polar Surface Area: 38.08 Å^2
• Rotatable Bonds: 3