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

• ChemBase ID: 498413
• Molecular Formular: C17H31N3O2
• Molecular Mass: 309.44694
• Monoisotopic Mass: 309.24162725
• SMILES: N1(C(=O)OCC)CCN(C2CN(C/C(=C/C)/C)CCC2)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)C/C(=C/C)/C
• InChI: InChI=1S/C17H31N3O2/c1-4-15(3)13-18-8-6-7-16(14-18)19-9-11-20(12-10-19)17(21)22-5-2/h4,16H,5-14H2,1-3H3/b15-4+
• InChIKey: LRXMVVXBTZSRTO-SYZQJQIISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.2565739
• LogD (pH = 7.4): 0.20360333
• Log P: 2.0857377
• Molar Refractivity: 91.0301 cm^3
• Polarizability: 35.294422 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.81
• LOG S: -2.09
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 3