1-[2-(1-benzylpiperidin-2-yl)ethyl]-4-methylpiperazine

• ChemBase ID: 423320
• Molecular Formular: C19H31N3
• Molecular Mass: 301.46954
• Monoisotopic Mass: 301.25179801
• SMILES: N1(Cc2ccccc2)C(CCN2CCN(CC2)C)CCCC1
• Canonical SMILES: CN1CCN(CC1)CCC1CCCCN1Cc1ccccc1
• InChI: InChI=1S/C19H31N3/c1-20-13-15-21(16-14-20)12-10-19-9-5-6-11-22(19)17-18-7-3-2-4-8-18/h2-4,7-8,19H,5-6,9-17H2,1H3
• InChIKey: RXSCTTVBVZVZEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(1-benzylpiperidin-2-yl)ethyl]-4-methylpiperazine
• IUPAC Traditional name: 1-[2-(1-benzylpiperidin-2-yl)ethyl]-4-methylpiperazine
• Synonyms: 1-[2-(1-benzylpiperidin-2-yl)ethyl]-4-methylpiperazine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 0
• Log P: 2.67
• LOG S: -2.67

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -3.341133
• LogD (pH = 7.4): -0.50968975
• Log P: 2.7504997
• Molar Refractivity: 95.3475 cm^3
• Polarizability: 37.4562 Å^3
• Polar Surface Area: 9.72 Å^2