ethyl 4-{1-[(2E)-3-phenylprop-2-en-1-yl]piperidin-3-yl}piperazine-1-carboxylate

• ChemBase ID: 728138
• Molecular Formular: C21H31N3O2
• Molecular Mass: 357.48974
• Monoisotopic Mass: 357.24162725
• SMILES: N1(C(=O)OCC)CCN(C2CN(C/C=C/c3ccccc3)CCC2)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)C/C=C/c1ccccc1
• InChI: InChI=1S/C21H31N3O2/c1-2-26-21(25)24-16-14-23(15-17-24)20-11-7-13-22(18-20)12-6-10-19-8-4-3-5-9-19/h3-6,8-10,20H,2,7,11-18H2,1H3/b10-6+
• InChIKey: VREVTKKPVCJFRY-UXBLZVDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{1-[(2E)-3-phenylprop-2-en-1-yl]piperidin-3-yl}piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-{1-[(2E)-3-phenylprop-2-en-1-yl]piperidin-3-yl}piperazine-1-carboxylate
• Synonyms: ethyl 4-{1-[(2E)-3-phenyl-2-propen-1-yl]-3-piperidinyl}-1-piperazinecarboxylate

CALCULATED PROPERTIES

JChem

• H Donor: 0
• LogD (pH = 5.5): -0.026924273
• LogD (pH = 7.4): 1.691944
• Log P: 3.0588803
• Molar Refractivity: 106.8431 cm^3
• Polarizability: 41.288177 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 3

供应商提供(Chembridge)

• H Donor: 0
• Log P: 3.48
• LOG S: -3.44
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4