1-[1-(1-benzofuran-2-ylmethyl)pyrrolidin-3-yl]-4-methylpiperazine

• ChemBase ID: 667550
• Molecular Formular: C18H25N3O
• Molecular Mass: 299.4106
• Monoisotopic Mass: 299.19976244
• SMILES: c1(oc2c(c1)cccc2)CN1CC(N2CCN(CC2)C)CC1
• Canonical SMILES: CN1CCN(CC1)C1CCN(C1)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C18H25N3O/c1-19-8-10-21(11-9-19)16-6-7-20(13-16)14-17-12-15-4-2-3-5-18(15)22-17/h2-5,12,16H,6-11,13-14H2,1H3
• InChIKey: YZQAHRCAXYXWTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(1-benzofuran-2-ylmethyl)pyrrolidin-3-yl]-4-methylpiperazine
• IUPAC Traditional name: 1-[1-(1-benzofuran-2-ylmethyl)pyrrolidin-3-yl]-4-methylpiperazine
• Synonyms: 1-[1-(1-benzofuran-2-ylmethyl)pyrrolidin-3-yl]-4-methylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -3.5948648
• LogD (pH = 7.4): -0.4083224
• Log P: 1.807733
• Molar Refractivity: 89.9551 cm^3
• Polarizability: 36.29425 Å^3
• Polar Surface Area: 22.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.82
• LOG S: -1.08
• Polar Surface Area: 22.86 Å^2
• Rotatable Bonds: 3