N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[2-(morpholin-4-yl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase ID: 431939
• Molecular Formular: C19H25N5O4
• Molecular Mass: 387.4329
• Monoisotopic Mass: 387.19065431
• SMILES: c12c(non1)ccc(c2)CNC(=O)C1CN(C(=O)CC1)CCN1CCOCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCN1CCOCC1)NCc1ccc2c(c1)non2
• InChI: InChI=1S/C19H25N5O4/c25-18-4-2-15(13-24(18)6-5-23-7-9-27-10-8-23)19(26)20-12-14-1-3-16-17(11-14)22-28-21-16/h1,3,11,15H,2,4-10,12-13H2,(H,20,26)
• InChIKey: UEUKPRSTNIKEPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[2-(morpholin-4-yl)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC Traditional name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[2-(morpholin-4-yl)ethyl]-6-oxopiperidine-3-carboxamide
• Synonyms: N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[2-(4-morpholinyl)ethyl]-6-oxo-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.232384
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.1211944
• LogD (pH = 7.4): -0.27598712
• Log P: -0.24133927
• Molar Refractivity: 102.3434 cm^3
• Polarizability: 40.121185 Å^3
• Polar Surface Area: 100.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.61
• LOG S: -0.27
• Polar Surface Area: 100.8 Å^2
• Rotatable Bonds: 6