2-ethyl-4-[(2E)-3-phenylprop-2-en-1-yl]-1-(propan-2-yl)piperazine

• ChemBase ID: 851423
• Molecular Formular: C18H28N2
• Molecular Mass: 272.42832
• Monoisotopic Mass: 272.22524891
• SMILES: N1(C(CN(CC1)C/C=C/c1ccccc1)CC)C(C)C
• Canonical SMILES: CCC1CN(C/C=C/c2ccccc2)CCN1C(C)C
• InChI: InChI=1S/C18H28N2/c1-4-18-15-19(13-14-20(18)16(2)3)12-8-11-17-9-6-5-7-10-17/h5-11,16,18H,4,12-15H2,1-3H3/b11-8+
• InChIKey: YDYUZRRARKUBLS-DHZHZOJOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-4-[(2E)-3-phenylprop-2-en-1-yl]-1-(propan-2-yl)piperazine
• IUPAC Traditional name: 2-ethyl-1-isopropyl-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine
• Synonyms: 2-ethyl-1-isopropyl-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.70751315
• LogD (pH = 7.4): 2.0252895
• Log P: 4.0841584
• Molar Refractivity: 89.0796 cm^3
• Polarizability: 34.68499 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: 3.33
• LOG S: -3.02
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 5