ethyl 1-(2,1,3-benzoxadiazol-5-ylmethyl)-4-(2-methoxyethyl)piperidine-4-carboxylate

• ChemBase ID: 839455
• Molecular Formular: C18H25N3O4
• Molecular Mass: 347.4088
• Monoisotopic Mass: 347.1845063
• SMILES: c12c(non1)ccc(c2)CN1CCC(C(=O)OCC)(CC1)CCOC
• Canonical SMILES: COCCC1(CCN(CC1)Cc1ccc2c(c1)non2)C(=O)OCC
• InChI: InChI=1S/C18H25N3O4/c1-3-24-17(22)18(8-11-23-2)6-9-21(10-7-18)13-14-4-5-15-16(12-14)20-25-19-15/h4-5,12H,3,6-11,13H2,1-2H3
• InChIKey: IOAXEPFOLVOXAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(2,1,3-benzoxadiazol-5-ylmethyl)-4-(2-methoxyethyl)piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-(2,1,3-benzoxadiazol-5-ylmethyl)-4-(2-methoxyethyl)piperidine-4-carboxylate
• Synonyms: ethyl 1-(2,1,3-benzoxadiazol-5-ylmethyl)-4-(2-methoxyethyl)-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.30848524
• LogD (pH = 7.4): 1.4389529
• Log P: 2.0475087
• Molar Refractivity: 94.359 cm^3
• Polarizability: 37.32725 Å^3
• Polar Surface Area: 77.69 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.46
• LOG S: -1.15
• Polar Surface Area: 77.69 Å^2
• Rotatable Bonds: 5