1-{2-[1-(1-benzofuran-3-carbonyl)piperidin-2-yl]ethyl}-4-methylpiperazine

• ChemBase ID: 584238
• Molecular Formular: C21H29N3O2
• Molecular Mass: 355.47386
• Monoisotopic Mass: 355.22597718
• SMILES: c1(C(=O)N2C(CCN3CCN(CC3)C)CCCC2)coc2c1cccc2
• Canonical SMILES: CN1CCN(CC1)CCC1CCCCN1C(=O)c1coc2c1cccc2
• InChI: InChI=1S/C21H29N3O2/c1-22-12-14-23(15-13-22)11-9-17-6-4-5-10-24(17)21(25)19-16-26-20-8-3-2-7-18(19)20/h2-3,7-8,16-17H,4-6,9-15H2,1H3
• InChIKey: YYTAZEHYUUDPDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[1-(1-benzofuran-3-carbonyl)piperidin-2-yl]ethyl}-4-methylpiperazine
• IUPAC Traditional name: 1-{2-[1-(1-benzofuran-3-carbonyl)piperidin-2-yl]ethyl}-4-methylpiperazine
• Synonyms: 1-{2-[1-(1-benzofuran-3-ylcarbonyl)piperidin-2-yl]ethyl}-4-methylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.62637436
• LogD (pH = 7.4): 1.1227992
• Log P: 2.2662187
• Molar Refractivity: 104.5177 cm^3
• Polarizability: 41.252686 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: 1.32
• LOG S: -2.92
• Polar Surface Area: 39.93 Å^2
• Rotatable Bonds: 4