ethyl 4-[1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-3-yl]piperazine-1-carboxylate

• ChemBase ID: 782109
• Molecular Formular: C19H27N5O3
• Molecular Mass: 373.44938
• Monoisotopic Mass: 373.21138975
• SMILES: c12c(CN3CC(N4CCN(C(=O)OCC)CC4)CCC3)cccc1non2
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)Cc1cccc2c1non2
• InChI: InChI=1S/C19H27N5O3/c1-2-26-19(25)24-11-9-23(10-12-24)16-6-4-8-22(14-16)13-15-5-3-7-17-18(15)21-27-20-17/h3,5,7,16H,2,4,6,8-14H2,1H3
• InChIKey: XDDIPPVIJMSRIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-3-yl]piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-[1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-3-yl]piperazine-1-carboxylate
• Synonyms: ethyl 4-[1-(2,1,3-benzoxadiazol-4-ylmethyl)-3-piperidinyl]-1-piperazinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.393078
• LogD (pH = 7.4): 0.2524523
• Log P: 1.7989874
• Molar Refractivity: 102.6013 cm^3
• Polarizability: 40.409233 Å^3
• Polar Surface Area: 74.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.34
• LOG S: -1.39
• Polar Surface Area: 74.94 Å^2
• Rotatable Bonds: 3