1-{1-[1-(1-benzofuran-5-ylmethyl)piperidin-4-yl]ethyl}-4-methylpiperazine

• ChemBase ID: 560474
• Molecular Formular: C21H31N3O
• Molecular Mass: 341.49034
• Monoisotopic Mass: 341.24671263
• SMILES: N1(C(C2CCN(Cc3cc4c(occ4)cc3)CC2)C)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(C1CCN(CC1)Cc1ccc2c(c1)cco2)C
• InChI: InChI=1S/C21H31N3O/c1-17(24-12-10-22(2)11-13-24)19-5-8-23(9-6-19)16-18-3-4-21-20(15-18)7-14-25-21/h3-4,7,14-15,17,19H,5-6,8-13,16H2,1-2H3
• InChIKey: AZYGFMLTLDSQBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[1-(1-benzofuran-5-ylmethyl)piperidin-4-yl]ethyl}-4-methylpiperazine
• IUPAC Traditional name: 1-{1-[1-(1-benzofuran-5-ylmethyl)piperidin-4-yl]ethyl}-4-methylpiperazine
• Synonyms: 1-{1-[1-(1-benzofuran-5-ylmethyl)-4-piperidinyl]ethyl}-4-methylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -3.4153004
• LogD (pH = 7.4): -0.45888668
• Log P: 2.8248675
• Molar Refractivity: 104.1798 cm^3
• Polarizability: 41.8327 Å^3
• Polar Surface Area: 22.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.49
• LOG S: -2.81
• Polar Surface Area: 22.86 Å^2
• Rotatable Bonds: 4