{1-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]-2-phenylethyl}(2-methoxyethyl)(pyridin-3-ylmethyl)amine

• ChemBase ID: 321873
• Molecular Formular: C31H39N3O2
• Molecular Mass: 485.66026
• Monoisotopic Mass: 485.3042275
• SMILES: N(C(C1CCN(Cc2cc3c(OCC3)cc2)CC1)Cc1ccccc1)(Cc1cnccc1)CCOC
• Canonical SMILES: COCCN(C(C1CCN(CC1)Cc1ccc2c(c1)CCO2)Cc1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C31H39N3O2/c1-35-19-17-34(24-27-8-5-14-32-22-27)30(21-25-6-3-2-4-7-25)28-11-15-33(16-12-28)23-26-9-10-31-29(20-26)13-18-36-31/h2-10,14,20,22,28,30H,11-13,15-19,21,23-24H2,1H3
• InChIKey: BMBSSJPAXUWVBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]-2-phenylethyl}(2-methoxyethyl)(pyridin-3-ylmethyl)amine
• IUPAC Traditional name: {1-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]-2-phenylethyl}(2-methoxyethyl)(pyridin-3-ylmethyl)amine
• Synonyms: 1-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-piperidinyl]-N-(2-methoxyethyl)-2-phenyl-N-(3-pyridinylmethyl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.692842
• LogD (pH = 7.4): 1.1790507
• Log P: 4.816993
• Molar Refractivity: 147.1796 cm^3
• Polarizability: 57.24472 Å^3
• Polar Surface Area: 37.83 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.98
• LOG S: -3.46
• Polar Surface Area: 37.83 Å^2
• Rotatable Bonds: 10