2-ethyl-1-methyl-4-(3-phenylpropyl)piperazine

• ChemBase ID: 556826
• Molecular Formular: C16H26N2
• Molecular Mass: 246.39104
• Monoisotopic Mass: 246.20959884
• SMILES: N1(C(CN(CC1)CCCc1ccccc1)CC)C
• Canonical SMILES: CCC1CN(CCCc2ccccc2)CCN1C
• InChI: InChI=1S/C16H26N2/c1-3-16-14-18(13-12-17(16)2)11-7-10-15-8-5-4-6-9-15/h4-6,8-9,16H,3,7,10-14H2,1-2H3
• InChIKey: RPRVLBJAPXPGKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-1-methyl-4-(3-phenylpropyl)piperazine
• IUPAC Traditional name: 2-ethyl-1-methyl-4-(3-phenylpropyl)piperazine
• Synonyms: 2-ethyl-1-methyl-4-(3-phenylpropyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.08803348
• LogD (pH = 7.4): 1.4949037
• Log P: 3.4340894
• Molar Refractivity: 78.9496 cm^3
• Polarizability: 31.063915 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.59
• LOG S: -2.2
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 5