2-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]-1-(piperidin-1-yl)ethan-1-one

• ChemBase ID: 685753
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: c1(oc2c(c1)cccc2)CN1CCN(CC(=O)N2CCCCC2)CC1
• Canonical SMILES: O=C(N1CCCCC1)CN1CCN(CC1)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C20H27N3O2/c24-20(23-8-4-1-5-9-23)16-22-12-10-21(11-13-22)15-18-14-17-6-2-3-7-19(17)25-18/h2-3,6-7,14H,1,4-5,8-13,15-16H2
• InChIKey: CRLUYFJJIFPLQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]-1-(piperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]-1-(piperidin-1-yl)ethanone
• Synonyms: 1-(1-benzofuran-2-ylmethyl)-4-[2-oxo-2-(1-piperidinyl)ethyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.18517645
• LogD (pH = 7.4): 1.4536289
• Log P: 1.8096457
• Molar Refractivity: 99.2116 cm^3
• Polarizability: 39.6191 Å^3
• Polar Surface Area: 39.93 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: 2.37
• LOG S: -3.71
• Polar Surface Area: 39.93 Å^2
• Rotatable Bonds: 4